diff --git a/potentials/Cu_Zuo_JPCA2020.quadratic.snap b/potentials/Cu_Zuo_JPCA2020.quadratic.snap new file mode 100644 index 0000000000..a47314a316 --- /dev/null +++ b/potentials/Cu_Zuo_JPCA2020.quadratic.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Cu_Zuo_JPCA2020.quadratic.snapcoeff Cu_Zuo_JPCA2020.quadratic.snapparam Cu diff --git a/potentials/Cu_Zuo_JPCA2020.quadratic.snapcoeff b/potentials/Cu_Zuo_JPCA2020.quadratic.snapcoeff new file mode 100644 index 0000000000..27ee33eb41 --- /dev/null +++ b/potentials/Cu_Zuo_JPCA2020.quadratic.snapcoeff @@ -0,0 +1,501 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +1 496 +Cu 0.5 1 +13.471977397937613 +0.1036211859818506 +0.10363841757551885 +0.621033030987932 +-0.21185789372622277 +-0.2570659984917341 +-0.5467785425939466 +-0.5365464723688037 +-0.2494295358403523 +-0.4802162154483056 +-1.1082500553759274 +-0.4630919024325791 +-0.6651549284588344 +-0.0029251074026806173 +-0.19260375829027657 +-0.21857190710698032 +-0.19829154688152476 +-0.3157112168631522 +-0.1631919758279015 +-0.12110110303187388 +0.16380996794933228 +-0.061209983872419285 +0.1201519782661597 +0.26321586469489083 +-0.05846647009686243 +-0.04813333274153896 +0.018675175078407078 +-0.09164487341728099 +0.28859657359189794 +0.14185864296773137 +0.0803200720841282 +-0.00014401841073222177 +0.0003285477814888027 +-0.004138649344589254 +0.003151849972706053 +-0.0009779498543849435 +-0.0015148327721482488 +-0.0016594731517730818 +0.00033748073832527703 +-0.0018225406615418327 +-0.004567786292018747 +-0.0029136636313592534 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+0.0012313772226941397 +-0.0010915803571591616 +0.00024100126135388408 +-0.0003238607492457371 +0.002681757073708566 +0.0004815672979827275 +4.7972090804825757e-05 +0.00019677216963326447 +-0.00031133935453994677 +0.0002934570722083144 +0.0008032622418568877 +0.00032466863813352537 +0.00019127151978956536 +-0.0007383505273949043 +-0.00016437059156705625 +2.1277621449239392e-05 +0.004030855892415611 +0.0014373143365751344 +0.0006751204783949499 +-0.0014956186996378483 +-0.0005246319923461144 +-0.00013958417608329193 diff --git a/potentials/Cu_Zuo_JPCA2020.quadratic.snapparam b/potentials/Cu_Zuo_JPCA2020.quadratic.snapparam new file mode 100644 index 0000000000..45e8081518 --- /dev/null +++ b/potentials/Cu_Zuo_JPCA2020.quadratic.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 3.9 +twojmax 6 +rfac0 0.99363 +rmin0 0 +quadraticflag 1 +bzeroflag 0 diff --git a/potentials/Cu_Zuo_JPCA2020.snap b/potentials/Cu_Zuo_JPCA2020.snap new file mode 100644 index 0000000000..77fa97c05b --- /dev/null +++ b/potentials/Cu_Zuo_JPCA2020.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Cu_Zuo_JPCA2020.snapcoeff Cu_Zuo_JPCA2020.snapparam Cu diff --git a/potentials/Cu_Zuo_JPCA2020.snapcoeff b/potentials/Cu_Zuo_JPCA2020.snapcoeff new file mode 100644 index 0000000000..f0b987cfc9 --- /dev/null +++ b/potentials/Cu_Zuo_JPCA2020.snapcoeff @@ -0,0 +1,61 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +1 56 +Cu 0.5 1 +-12.559674308193694 +0.008593898227798338 +0.013673289984609718 +0.06393914675613394 +-0.00938080439749897 +0.19064400881977597 +0.09753232271855786 +0.08099824635372653 +0.007145123624140076 +0.09290210440877074 +0.0880190669861532 +0.1192830725749653 +0.06527049820983855 +0.031413864437182484 +0.0027738405275973543 +0.09192674870264071 +0.05320931150968683 +0.09883922626911948 +0.08375319117498556 +0.019016869593934897 +0.028411907572350095 +0.03866932412785962 +0.004342301636475969 +0.0018982900821655022 +0.0541948726045012 +0.04856452232995496 +0.050754423617382534 +0.06674845036606598 +0.004412438551730208 +0.044792107275286236 +0.025289716758114707 +0.022196449531340784 +0.0039030958858326317 +-0.0058835986209963 +0.0337280161999949 +0.039241910216947416 +0.01906508559478233 +0.03036951121581222 +0.025041486753492357 +0.004417989749957392 +0.017529728714520857 +0.008591996145570893 +0.0010550495739926474 +0.0015925920262541832 +-0.009461637124847912 +0.007715985306991011 +0.005317265968847962 +0.0038030355779348976 +0.000863611802402537 +0.0016815884134270126 +-0.0033443140272306285 +0.0014842353373478168 +-0.008112696937181432 +0.0019470800109651284 +-0.0022623725036069603 +0.002010751092649435 diff --git a/potentials/Cu_Zuo_JPCA2020.snapparam b/potentials/Cu_Zuo_JPCA2020.snapparam new file mode 100644 index 0000000000..9e9ac1b176 --- /dev/null +++ b/potentials/Cu_Zuo_JPCA2020.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 4.1 +twojmax 8 +rfac0 0.99363 +rmin0 0 +quadraticflag 0 +bzeroflag 0 diff --git a/potentials/Ge_Zuo_JPCA2020.quadratic.snap b/potentials/Ge_Zuo_JPCA2020.quadratic.snap new file mode 100644 index 0000000000..853ec9ea6c --- /dev/null +++ b/potentials/Ge_Zuo_JPCA2020.quadratic.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Ge_Zuo_JPCA2020.quadratic.snapcoeff Ge_Zuo_JPCA2020.quadratic.snapparam Ge diff --git a/potentials/Ge_Zuo_JPCA2020.quadratic.snapcoeff b/potentials/Ge_Zuo_JPCA2020.quadratic.snapcoeff new file mode 100644 index 0000000000..3ef5aebd58 --- /dev/null +++ b/potentials/Ge_Zuo_JPCA2020.quadratic.snapcoeff @@ -0,0 +1,501 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. 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CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 4.9 +twojmax 6 +rfac0 0.99363 +rmin0 0 +quadraticflag 1 +bzeroflag 0 diff --git a/potentials/Ge_Zuo_JPCA2020.snap b/potentials/Ge_Zuo_JPCA2020.snap new file mode 100644 index 0000000000..47e86ef0e3 --- /dev/null +++ b/potentials/Ge_Zuo_JPCA2020.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Ge_Zuo_JPCA2020.snapcoeff Ge_Zuo_JPCA2020.snapparam Ge diff --git a/potentials/Ge_Zuo_JPCA2020.snapcoeff b/potentials/Ge_Zuo_JPCA2020.snapcoeff new file mode 100644 index 0000000000..b6812ff501 --- /dev/null +++ b/potentials/Ge_Zuo_JPCA2020.snapcoeff @@ -0,0 +1,61 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +1 56 +Ge 0.5 1 +-8.032066300549554 +0.003565791809418569 +-0.001313597046042017 +-0.07462745407442176 +-0.014786137043355007 +-0.004547048196045851 +0.02488771161234962 +0.023889664030502872 +0.011618255121329538 +0.07268214634594428 +0.1424082353362679 +0.03669049060404052 +0.08899491668302591 +0.004571562947588176 +0.004618618969225219 +-0.004015852529580795 +0.07204626947465491 +0.022871379291570793 +0.03700807116876949 +-0.0023911510319317014 +-0.006031447480361413 +0.01504204377284714 +0.0006027639284569286 +0.006266016058921679 +0.020768942616172105 +0.05323608972149088 +0.011452908102818495 +-0.014019172103151272 +0.005598313577240544 +-0.03430011572646586 +0.017831083358623667 +-0.011844098900143967 +0.009224695294560395 +0.0027933453269500946 +0.015130109948961003 +0.035948918260853835 +0.008103158781149472 +-0.020495605137959824 +-0.0007229632684928296 +0.008287366772403234 +-0.024128827790224107 +-0.0001718697764776997 +-0.0035187441131207184 +0.0007875809229304087 +0.0023536388595360273 +0.043595376854706186 +-0.004761469043878728 +-0.0015459241229365504 +-0.004712008459887404 +-0.0074534578152035 +0.005495525843218926 +-0.0008661429408343274 +0.017019971756727818 +-0.01235361965547509 +0.003758786684845958 +-0.001448257166448844 diff --git a/potentials/Ge_Zuo_JPCA2020.snapparam b/potentials/Ge_Zuo_JPCA2020.snapparam new file mode 100644 index 0000000000..2bd0a2c8cb --- /dev/null +++ b/potentials/Ge_Zuo_JPCA2020.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 5.5 +twojmax 8 +rfac0 0.99363 +rmin0 0 +quadraticflag 0 +bzeroflag 0 diff --git a/potentials/Li_Zuo_JPCA2020.quadratic.snap b/potentials/Li_Zuo_JPCA2020.quadratic.snap new file mode 100644 index 0000000000..3907f9b52f --- /dev/null +++ b/potentials/Li_Zuo_JPCA2020.quadratic.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Li_Zuo_JPCA2020.quadratic.snapcoeff Li_Zuo_JPCA2020.quadratic.snapparam Li diff --git a/potentials/Li_Zuo_JPCA2020.quadratic.snapcoeff b/potentials/Li_Zuo_JPCA2020.quadratic.snapcoeff new file mode 100644 index 0000000000..be6c2cb03d --- /dev/null +++ b/potentials/Li_Zuo_JPCA2020.quadratic.snapcoeff @@ -0,0 +1,501 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. 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b/potentials/Li_Zuo_JPCA2020.quadratic.snapparam new file mode 100644 index 0000000000..3a3f0a8087 --- /dev/null +++ b/potentials/Li_Zuo_JPCA2020.quadratic.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 5.1 +twojmax 6 +rfac0 0.99363 +rmin0 0 +quadraticflag 1 +bzeroflag 0 diff --git a/potentials/Li_Zuo_JPCA2020.snap b/potentials/Li_Zuo_JPCA2020.snap new file mode 100644 index 0000000000..f214175974 --- /dev/null +++ b/potentials/Li_Zuo_JPCA2020.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Li_Zuo_JPCA2020.snapcoeff Li_Zuo_JPCA2020.snapparam Li diff --git a/potentials/Li_Zuo_JPCA2020.snapcoeff b/potentials/Li_Zuo_JPCA2020.snapcoeff new file mode 100644 index 0000000000..94e390d494 --- /dev/null +++ b/potentials/Li_Zuo_JPCA2020.snapcoeff @@ -0,0 +1,61 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +1 56 +Li 0.5 1 +-3.442655383555455 +0.002861973941007705 +0.004079224321860258 +0.018372219281925357 +0.006266714658779952 +0.05618612237239306 +0.006520835666452365 +0.021827129976114024 +-0.001962995177823815 +0.02813335855613673 +0.01773107340112854 +0.03496164804388563 +0.017843132187232384 +0.011780475836380925 +0.00101257736816995 +0.018060843507619457 +0.0035595399079857894 +0.027284801481953426 +0.020388928571015014 +0.009421863028676985 +0.0030028032539420654 +0.0036825485649799004 +0.0030454642536342546 +-0.0004393726087160519 +0.010163380126075311 +0.003392641868555307 +0.009824913673020763 +0.011470421699338951 +0.0029596154637689994 +0.006519822857684111 +0.004250563868727875 +0.0008264411531733965 +-0.0004981577948131363 +-0.0015196499400890514 +0.004916595803865858 +0.00018592836139429483 +0.0013054776042889598 +0.006039878353203354 +0.0024351853950736213 +0.00011609194446605964 +-0.000863127422455777 +0.0006783840924705024 +8.411131855335329e-05 +-0.0011263789721868075 +0.0029001479714427306 +-0.0015453105505531712 +0.0029405862510894568 +0.00048098035310471104 +-7.617563227253765e-05 +0.0006160452246642837 +-3.2291338390346824e-05 +-0.00041312136845354785 +-0.0004771451237961964 +0.0004825319898070328 +-0.00029563689133977385 +0.0002943500410651674 diff --git a/potentials/Li_Zuo_JPCA2020.snapparam b/potentials/Li_Zuo_JPCA2020.snapparam new file mode 100644 index 0000000000..a44c0f23d1 --- /dev/null +++ b/potentials/Li_Zuo_JPCA2020.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 5.1 +twojmax 8 +rfac0 0.99363 +rmin0 0 +quadraticflag 0 +bzeroflag 0 diff --git a/potentials/Mo_Zuo_JPCA2020.quadratic.snap b/potentials/Mo_Zuo_JPCA2020.quadratic.snap new file mode 100644 index 0000000000..ab75bbdef0 --- /dev/null +++ b/potentials/Mo_Zuo_JPCA2020.quadratic.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Mo_Zuo_JPCA2020.quadratic.snapcoeff Mo_Zuo_JPCA2020.quadratic.snapparam Mo diff --git a/potentials/Mo_Zuo_JPCA2020.quadratic.snapcoeff b/potentials/Mo_Zuo_JPCA2020.quadratic.snapcoeff new file mode 100644 index 0000000000..9635aaf4c6 --- /dev/null +++ b/potentials/Mo_Zuo_JPCA2020.quadratic.snapcoeff @@ -0,0 +1,501 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +1 496 +Mo 0.5 1 +-8.138991753441568 +0.043384508746688054 +-0.047996260002755683 +-0.21325240787723881 +0.09837081626080132 +0.5830991543998562 +0.4820795605286178 +0.060839068035529784 +0.017339854523614494 +0.4111159401122883 +0.5264606662229518 +-0.06564022630320393 +-0.18213278181337542 +-0.12444055260628212 +-0.10733357067913704 +-0.16076348497137302 +0.3346022357550442 +-0.13715823100621918 +-0.13475443109850377 +0.06129979514763583 +0.07913687972063524 +-0.04048593659362227 +-0.024360155561520554 +-0.1864591255661114 +-0.08766991512160359 +0.13043204793899052 +0.011718902640366586 +-0.02513537098151072 +0.08173069176648773 +0.1128467751142765 +-0.012292342467836769 +5.168203453451285e-05 +1.9916096600808214e-05 +0.0010125587214311403 +-9.273742046920657e-05 +0.0022604115297687054 +0.0009381964828896608 +-0.0002755255042528086 +-0.0001823083852853721 +-0.0003157240419700573 +0.0008075294545561683 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CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 5.2 +twojmax 6 +rfac0 0.99363 +rmin0 0 +quadraticflag 1 +bzeroflag 0 diff --git a/potentials/Mo_Zuo_JPCA2020.snap b/potentials/Mo_Zuo_JPCA2020.snap new file mode 100644 index 0000000000..81fe9c24ae --- /dev/null +++ b/potentials/Mo_Zuo_JPCA2020.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Mo_Zuo_JPCA2020.snapcoeff Mo_Zuo_JPCA2020.snapparam Mo diff --git a/potentials/Mo_Zuo_JPCA2020.snapcoeff b/potentials/Mo_Zuo_JPCA2020.snapcoeff new file mode 100644 index 0000000000..839db6792c --- /dev/null +++ b/potentials/Mo_Zuo_JPCA2020.snapcoeff @@ -0,0 +1,36 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +1 31 +Mo 0.5 1 +-17.762702673549285 +0.02178925465143394 +0.0034745701647209758 +0.30915622205909093 +0.02899432432314361 +0.6209839107774174 +0.26114917061057 +0.19006433764250869 +0.017254172264534122 +0.27785227586454786 +0.28879256134802844 +0.10086566742884026 +0.09395419349167436 +0.011563742687598653 +0.018074432449994685 +0.1318986782245502 +0.09473608457162533 +0.09697249346594379 +0.06796804957852472 +0.009058281101362966 +-0.017251248829005406 +0.0033493610548456947 +0.06883283837405953 +0.06276174257928209 +-0.007960716239306791 +0.016230577837509374 +-0.041246164097147035 +-0.0032769754000261603 +0.058385382001993454 +-0.0016932115732663107 +0.0008444839877686181 diff --git a/potentials/Mo_Zuo_JPCA2020.snapparam b/potentials/Mo_Zuo_JPCA2020.snapparam new file mode 100644 index 0000000000..4c09580a14 --- /dev/null +++ b/potentials/Mo_Zuo_JPCA2020.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 4.6 +twojmax 6 +rfac0 0.99363 +rmin0 0 +quadraticflag 0 +bzeroflag 0 diff --git a/potentials/Ni_Zuo_JPCA2020.quadratic.snap b/potentials/Ni_Zuo_JPCA2020.quadratic.snap new file mode 100644 index 0000000000..263eb00492 --- /dev/null +++ b/potentials/Ni_Zuo_JPCA2020.quadratic.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Ni_Zuo_JPCA2020.quadratic.snapcoeff Ni_Zuo_JPCA2020.quadratic.snapparam Ni diff --git a/potentials/Ni_Zuo_JPCA2020.quadratic.snapcoeff b/potentials/Ni_Zuo_JPCA2020.quadratic.snapcoeff new file mode 100644 index 0000000000..54456b95e9 --- /dev/null +++ b/potentials/Ni_Zuo_JPCA2020.quadratic.snapcoeff @@ -0,0 +1,501 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +1 496 +Ni 0.5 1 +10.356343450183674 +0.11285514870052679 +0.9274095140066043 +0.07374085611284704 +-0.03762640327861091 +0.5229413785343182 +-2.078612041780932 +1.2071495991852963 +-0.4671999567607938 +-0.5995481419268094 +-2.1514182588022948 +0.35009807122951564 +-0.3820784708801409 +0.35833945255729777 +0.057165603344637814 +-0.5295246422142617 +-1.3283024150787217 +-0.20543311892763128 +-0.850282189828648 +-0.14742987699512713 +-0.11777066147130788 +-0.08282441791473201 +0.19288963818184274 +0.45023114102732564 +0.4629007146856834 +-0.28578193623848513 +-0.12329657750071922 +-0.021653659576176036 +0.20677575989515198 +-0.214705010183548 +-0.06699754710623217 +0.0010490049323940986 +-0.006168114640355271 +0.008067212419163867 +-0.0011030910911700165 +0.0005994933841398931 +0.005716575524086172 +-0.008406370344080007 +0.0003852844986020343 +0.005271888415372926 +0.0017449977421995534 +-0.002462237158467162 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+0.003529727562944524 +-0.0018285657006552047 +0.000660266111630288 +0.0037295165265255753 +0.0014090040055322328 +0.0005391916371809274 +-0.006425068797073941 +-0.00044727871618421844 +0.0005906371965740953 +-0.00019355990042069227 +-0.0011566183965259352 +-0.00019156800417580166 +0.0005014915867621317 +-0.0013753769517430708 +-0.0010297995066643612 +0.0017389392843440293 +-0.001502483116572792 +-0.000273051878340938 diff --git a/potentials/Ni_Zuo_JPCA2020.quadratic.snapparam b/potentials/Ni_Zuo_JPCA2020.quadratic.snapparam new file mode 100644 index 0000000000..5f01150fff --- /dev/null +++ b/potentials/Ni_Zuo_JPCA2020.quadratic.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 3.8 +twojmax 6 +rfac0 0.99363 +rmin0 0 +quadraticflag 1 +bzeroflag 0 diff --git a/potentials/Ni_Zuo_JPCA2020.snap b/potentials/Ni_Zuo_JPCA2020.snap new file mode 100644 index 0000000000..1e627f4c09 --- /dev/null +++ b/potentials/Ni_Zuo_JPCA2020.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Ni_Zuo_JPCA2020.snapcoeff Ni_Zuo_JPCA2020.snapparam Ni diff --git a/potentials/Ni_Zuo_JPCA2020.snapcoeff b/potentials/Ni_Zuo_JPCA2020.snapcoeff new file mode 100644 index 0000000000..e8948f0ffd --- /dev/null +++ b/potentials/Ni_Zuo_JPCA2020.snapcoeff @@ -0,0 +1,61 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +1 56 +Ni 0.5 1 +-13.981410261722266 +0.014498298295814536 +0.01009901609878365 +0.12054695725330583 +-0.006889616925370962 +0.2776408812983965 +0.11092253195422327 +0.11050083502221106 +0.010313578861053413 +0.12340040989449619 +0.13039135510234542 +0.1352821529381515 +0.061399614328409104 +0.02477626778018876 +0.005134285723997267 +0.09622793751539735 +0.048797107907248935 +0.099150739352655 +0.08182747420199402 +0.020030009874751214 +0.022720360502777287 +0.0316253340060541 +0.0015374207047660696 +-0.0004492196418074551 +0.05837912394391745 +0.041884387551950654 +0.05650849600714676 +0.05599900218342105 +0.0004479044912328832 +0.03278488848430462 +0.028915949720689595 +0.013706496643580618 +0.00490725689107064 +-0.007009295051790751 +0.03158298910258939 +0.03669162053334976 +0.02309349791553273 +0.031709528269101145 +0.0170053035722206 +0.007918753870603402 +0.01374372143122009 +0.004859557404579148 +0.005663710130194816 +-0.003706838361900361 +0.007243319266009754 +0.016766602962023897 +0.008563185376256069 +0.0024990411637851664 +0.000733392821839908 +0.0043099402533140554 +0.0007772409882662451 +-0.0007573338114589823 +0.002526539410172261 +-0.0008004751079078755 +-0.0009174591208531259 +0.0008135791723930669 diff --git a/potentials/Ni_Zuo_JPCA2020.snapparam b/potentials/Ni_Zuo_JPCA2020.snapparam new file mode 100644 index 0000000000..9e9ac1b176 --- /dev/null +++ b/potentials/Ni_Zuo_JPCA2020.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 4.1 +twojmax 8 +rfac0 0.99363 +rmin0 0 +quadraticflag 0 +bzeroflag 0 diff --git a/potentials/Si_Zuo_JPCA2020.quadratic.snap b/potentials/Si_Zuo_JPCA2020.quadratic.snap new file mode 100644 index 0000000000..e2e1615dcd --- /dev/null +++ b/potentials/Si_Zuo_JPCA2020.quadratic.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Si_Zuo_JPCA2020.quadratic.snapcoeff Si_Zuo_JPCA2020.quadratic.snapparam Si diff --git a/potentials/Si_Zuo_JPCA2020.quadratic.snapcoeff b/potentials/Si_Zuo_JPCA2020.quadratic.snapcoeff new file mode 100644 index 0000000000..7518c6743d --- /dev/null +++ b/potentials/Si_Zuo_JPCA2020.quadratic.snapcoeff @@ -0,0 +1,1601 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. 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+0.00023058588154046785 +0.0004989162836213166 +0.00013034736830759574 diff --git a/potentials/Si_Zuo_JPCA2020.quadratic.snapparam b/potentials/Si_Zuo_JPCA2020.quadratic.snapparam new file mode 100644 index 0000000000..e21a7f65ef --- /dev/null +++ b/potentials/Si_Zuo_JPCA2020.quadratic.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 4.8 +twojmax 8 +rfac0 0.99363 +rmin0 0 +quadraticflag 1 +bzeroflag 0 diff --git a/potentials/Si_Zuo_JPCA2020.snap b/potentials/Si_Zuo_JPCA2020.snap new file mode 100644 index 0000000000..7c55eca302 --- /dev/null +++ b/potentials/Si_Zuo_JPCA2020.snap @@ -0,0 +1,5 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +pair_style snap +pair_coeff * * Si_Zuo_JPCA2020.snapcoeff Si_Zuo_JPCA2020.snapparam Si diff --git a/potentials/Si_Zuo_JPCA2020.snapcoeff b/potentials/Si_Zuo_JPCA2020.snapcoeff new file mode 100644 index 0000000000..7032b29ee2 --- /dev/null +++ b/potentials/Si_Zuo_JPCA2020.snapcoeff @@ -0,0 +1,61 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +1 56 +Si 0.5 1 +-5.663990890722773 +2.135204505942156e-05 +0.01812688733288438 +0.05890084411385875 +-0.016040522397783287 +0.2494122937439849 +0.030685603182186407 +0.07897074613855619 +0.03775626980109443 +0.08012875460906028 +0.11447594456727353 +0.08770261320757494 +-0.014534999402703207 +-0.016756593957058016 +0.011119293334051157 +0.015633833128521908 +0.026807206079160067 +0.04870622354746678 +-0.06492810262901873 +0.002910199026683352 +-0.019908133833638274 +-0.017872613445740447 +0.0031311465759044123 +0.011978920186307855 +0.0036899231853172246 +0.03006578350372085 +0.021354421560243725 +-0.03643908247119505 +-0.00831639295486291 +-0.04990225691971903 +-0.0010633320986013165 +-0.03193409548541607 +-0.003055748773152782 +0.002573793612554956 +0.0044391007289529515 +0.0325144360034856 +0.005840334419032887 +-0.004912536969652485 +-0.016370550877355387 +0.002140265199864603 +-0.027229855984721617 +-0.008278354893853326 +-0.006191386043061048 +0.0006411177578441998 +0.00552251715009933 +0.021112108349453373 +-0.0072983636775871275 +-0.002894532519792062 +-0.011272781710144501 +-0.008790720107990663 +-0.0069330757563178524 +0.0012142867357010229 +0.007119555811982486 +0.0010458619432982784 +0.006896454998006431 +-0.0034341539192112164 diff --git a/potentials/Si_Zuo_JPCA2020.snapparam b/potentials/Si_Zuo_JPCA2020.snapparam new file mode 100644 index 0000000000..a3d645e75e --- /dev/null +++ b/potentials/Si_Zuo_JPCA2020.snapparam @@ -0,0 +1,9 @@ +# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020) +# Generated by Materials Virtual Lab + +rcutfac 4.9 +twojmax 8 +rfac0 0.99363 +rmin0 0 +quadraticflag 0 +bzeroflag 0