From 422627d34ef724f5371119b6d4b3fbbe99b8c3fd Mon Sep 17 00:00:00 2001 From: angel-gao Date: Tue, 4 Jun 2024 03:57:15 +0000 Subject: [PATCH 1/4] Adding contribution by angel-gao_alignn_test. --- .../Energy-mlean-Si-testContribution.csv.zip | Bin 0 -> 656 bytes .../contributions/alignn_test/metadata.json | 1 + .../contributions/alignn_test/run.sh | 6 ++++++ .../contributions/alignn_test/run.sh.1 | 6 ++++++ 4 files changed, 13 insertions(+) create mode 100644 jarvis_leaderboard/contributions/alignn_test/Energy-mlean-Si-testContribution.csv.zip create mode 100644 jarvis_leaderboard/contributions/alignn_test/metadata.json create mode 100644 jarvis_leaderboard/contributions/alignn_test/run.sh create mode 100644 jarvis_leaderboard/contributions/alignn_test/run.sh.1 diff --git a/jarvis_leaderboard/contributions/alignn_test/Energy-mlean-Si-testContribution.csv.zip b/jarvis_leaderboard/contributions/alignn_test/Energy-mlean-Si-testContribution.csv.zip new file mode 100644 index 0000000000000000000000000000000000000000..43fef0a54658bdbaba1c86ca6ba426fdd7a52cc8 GIT binary patch literal 656 zcmWIWW@Zs#U|`^2xGH@lqJ3BV!cB|}4F8xJ7*rT!7+mvGi_$A~b8}J?^K^qVbxTr< zOPurbN{TX*N=q{H^YoI7%R)mq8JLs0;?gpJxU_`qWN;lB93sOlN@Qb77K63UJctN^6Q1{RWH8M zwPBi5%PTm7Ed}v($~+J<~mWZ&AB1P{fT#^ zs;~FmHK`8P*#`sM-=9+B{y($#fyz&jFAqOlpZw>6gxQ@_O^H+dn%m3c1ATLD>s{M= zMx^+--;63Zjh)83CLOxfuOMiVdhn&f*6tfx-wie`ej>)V&S&%YNwr01LWE3XvKFZ9 zbbb0l^R4Y$F@s|kUpO`&z9Y2xPe4TF0Y3F}lNg!XLJXgjJ$;y>=XYUB+KI2+zZUj* z&fUA}+}}`+V=+d@=jz-rOKXX?{hA}?dAsgS&i>Vl=j_?@_04;zqz|;T5#Y_r1~P*Y2(y5+027D@0NIWhbpQYW literal 0 HcmV?d00001 diff --git a/jarvis_leaderboard/contributions/alignn_test/metadata.json b/jarvis_leaderboard/contributions/alignn_test/metadata.json new file mode 100644 index 000000000..2bc58128c --- /dev/null +++ b/jarvis_leaderboard/contributions/alignn_test/metadata.json @@ -0,0 +1 @@ +{"model_name": "alignn_test", "project_url": "https://www.nature.com/articles/s41524-021-00650-1", "date_submitted": "01-14-2023", "author_email": "knc6@nist.gov", "database_version": "12-12-2022", "team_name": "ALIGNN", "time_taken_seconds": {"AI-SinglePropertyClass-magmom_oszicar-dft_3d-test-acc.csv.zip": "", "AI-SinglePropertyClass-mbj_bandgap-dft_3d-test-acc.csv.zip": "", "AI-SinglePropertyClass-n_powerfact-dft_3d-test-acc.csv.zip": "", "AI-SinglePropertyClass-optb88vdw_bandgap-dft_3d-test-acc.csv.zip": "", "AI-SinglePropertyClass-p_Seebeck-dft_3d-test-acc.csv.zip": "", "AI-SinglePropertyClass-slme-dft_3d-test-acc.csv.zip": "", "AI-SinglePropertyClass-spillage-dft_3d-test-acc.csv.zip": "", "AI-SinglePropertyPrediction-alpha-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-avg_elec_mass-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-avg_hole_mass-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-bandgap-qmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-Band_gap_HSE-snumat-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-bulk_modulus_kv-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-Cv-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-dfpt_piezo_max_dielectric-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-dfpt_piezo_max_dij-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-ead-tinnet_N-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-ehull-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-encut-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-energy_per_atom-qe_tb-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-epsx-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-epsy-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-epsz-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-exfoliation_energy-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-e_form-megnet-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-formation_energy_peratom-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-f_enp-qe_tb-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-G-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-gap-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-gappbe-megnet-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-H-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-HOMO-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-HSE_decomp_energy-halide_peroskites-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-HSE_gap-halide_peroskites-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-indir_gap-qe_tb-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-kpoint_length_unit-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-lcd-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-LUMO-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-magmom_oszicar-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-max_co2_adsp-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-max_efg-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-mbj_bandgap-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-mepsx-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-mepsy-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-mepsz-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-min_co2_adsp-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-mu-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-n_powerfact-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-n_Seebeck-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-optb88vdw_bandgap-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-optb88vdw_total_energy-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-PBE_decomp_energy-halide_peroskites-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-PBE_gap-halide_peroskites-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-ph_heat_capacity-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-pld-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-R2-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-Ref_ind-halide_peroskites-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-relaxed_energy-ocp100k-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-relaxed_energy-ocp10k-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-relaxed_energy-ocp_all-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-shear_modulus_gv-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-slme-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-spillage-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-surface_area_m2cm3-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-surface_area_m2g-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-U-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-U0-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-void_fraction-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-ZPVE-qm9_std_jctc-test-mae.csv.zip": "", "AI-Spectra-ph_dos-edos_pdos-test-multimae.csv.zip": ""}, "language": "python", "os": "linux", "software_used": "jarvis-tools,numpy,scipy,torch,alignn", "hardware_used": "nisaba-cluster at NIST, V100 Tesla GPU", "git_url": ["https://github.com/usnistgov/alignn"]} \ No newline at end of file diff --git a/jarvis_leaderboard/contributions/alignn_test/run.sh b/jarvis_leaderboard/contributions/alignn_test/run.sh new file mode 100644 index 000000000..c5f3a780c --- /dev/null +++ b/jarvis_leaderboard/contributions/alignn_test/run.sh @@ -0,0 +1,6 @@ +#!/bin/bash +pip install alignn +python run.py +python run_ocp10k.py +python run_100k_pre.py +python run_halide_perovskites.py diff --git a/jarvis_leaderboard/contributions/alignn_test/run.sh.1 b/jarvis_leaderboard/contributions/alignn_test/run.sh.1 new file mode 100644 index 000000000..c5f3a780c --- /dev/null +++ b/jarvis_leaderboard/contributions/alignn_test/run.sh.1 @@ -0,0 +1,6 @@ +#!/bin/bash +pip install alignn +python run.py +python run_ocp10k.py +python run_100k_pre.py +python run_halide_perovskites.py From 65f2c3e4e5b5c2c5e12a22fdbd15a3807c0ceae5 Mon Sep 17 00:00:00 2001 From: angel-gao Date: Tue, 4 Jun 2024 04:12:38 +0000 Subject: [PATCH 2/4] Adding contribution by angel-gao_alignn_test. --- ...diction-energy_per_atom-qe_tb-test-mae.csv.zip | Bin 0 -> 708 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 jarvis_leaderboard/contributions/alignn_test/AI-SinglePropertyPrediction-energy_per_atom-qe_tb-test-mae.csv.zip diff --git a/jarvis_leaderboard/contributions/alignn_test/AI-SinglePropertyPrediction-energy_per_atom-qe_tb-test-mae.csv.zip b/jarvis_leaderboard/contributions/alignn_test/AI-SinglePropertyPrediction-energy_per_atom-qe_tb-test-mae.csv.zip new file mode 100644 index 0000000000000000000000000000000000000000..3e242d0932b7771eb76a01758734f7dc86a1a671 GIT binary patch literal 708 zcmWIWW@Zs#U|`^2$WS~I(Y`Bw;U-1~hJVZq40a4M433_`qWN;l zB93sOlN@Qb77K63UJctN^6Q1{RWH8MwPBi5%PTm7Ed}v($~+J<~mWZ&AB1P{fT#^s;~FmHK`8P*#`sM-=9+B{y($#fyz&jFAqOl zpZw>6gxQ@_O^H+dn%m3c1ATLD>s{M=Mx^+--;63Zjh)83CLOxfuOMiVdhn&f*6tfx z-wie`ej>)V&S&%YNwr01LWE3XvKFZ9bbb0l^R4Y$F@s|kUpO`&z9Y2xPe4TF0Y3F} zlNg!XLJXgjJ$;y>=XYUB+KI2+zZUj*&fUA}+}}`+V=+d@=jz-rOKXX?{hA}?dAsgS z&i>Vl=j_?@_0 Date: Tue, 4 Jun 2024 04:15:20 +0000 Subject: [PATCH 3/4] Adding contribution by angel-gao_alignn_test. --- ...sample_contribution_test_please_ignore.csv.zip | Bin 0 -> 668 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 jarvis_leaderboard/contributions/alignn_test/sample_contribution_test_please_ignore.csv.zip diff --git a/jarvis_leaderboard/contributions/alignn_test/sample_contribution_test_please_ignore.csv.zip b/jarvis_leaderboard/contributions/alignn_test/sample_contribution_test_please_ignore.csv.zip new file mode 100644 index 0000000000000000000000000000000000000000..905186723acdc5f7aa52f03630c8958fdb617173 GIT binary patch literal 668 zcmWIWW@Zs#U|`^2IH-6eqJ3BV!cB|}4F8xJ7_=B<7>W~f3vyE9lk@XRiZYW*OEUBG z;!9GCOX7i|iN&e$ndy1?MX7qp#bu!(oD9reQ{vJ`qWN;lB93sOlN@Qb77K63UJctN^6Q1{ zRWH8MwPBi5%PTm7Ed}v($~+J<~mWZ&AB1P z{fT#^s;~FmHK`8P*#`sM-=9+B{y($#fyz&jFAqOlpZw>6gxQ@_O^H+dn%m3c1ATLD z>s{M=Mx^+--;63Zjh)83CLOxfuOMiVdhn&f*6tfx-wie`ej>)V&S&%YNwr01LWE3X zvKFZ9bbb0l^R4Y$F@s|kUpO`&z9Y2xPe4TF0Y3F}lNg!XLJXgjJ$;y>=XYUB+KI2+ zzZUj*&fUA}+}}`+V=+d@=jz-rOKXX?{hA}?dAsgS&i>Vl=j_?@_0R literal 0 HcmV?d00001 From 11ba13c35beba2da47533a121885a53cdb435a05 Mon Sep 17 00:00:00 2001 From: Angel Gao Date: Tue, 4 Jun 2024 01:10:43 -0400 Subject: [PATCH 4/4] adding my pbe si results. --- ...ertyPrediction-bandgap-dft_3d-test-mae.csv | 55 ++++++++++ ...Prediction-bandgap-dft_3d-test-mae.csv.zip | Bin 0 -> 714 bytes .../vasp_pbe_teamX/metadata.json | 97 ++++++++++++++++++ .../contributions/vasp_pbe_teamX/run.sh | 2 + 4 files changed, 154 insertions(+) create mode 100644 jarvis_leaderboard/contributions/vasp_pbe_teamX/ES-SinglePropertyPrediction-bandgap-dft_3d-test-mae.csv create mode 100644 jarvis_leaderboard/contributions/vasp_pbe_teamX/ES-SinglePropertyPrediction-bandgap-dft_3d-test-mae.csv.zip create mode 100644 jarvis_leaderboard/contributions/vasp_pbe_teamX/metadata.json create mode 100644 jarvis_leaderboard/contributions/vasp_pbe_teamX/run.sh diff --git a/jarvis_leaderboard/contributions/vasp_pbe_teamX/ES-SinglePropertyPrediction-bandgap-dft_3d-test-mae.csv b/jarvis_leaderboard/contributions/vasp_pbe_teamX/ES-SinglePropertyPrediction-bandgap-dft_3d-test-mae.csv new file mode 100644 index 000000000..e38df7247 --- /dev/null +++ b/jarvis_leaderboard/contributions/vasp_pbe_teamX/ES-SinglePropertyPrediction-bandgap-dft_3d-test-mae.csv @@ -0,0 +1,55 @@ +id,target,prediction +JVASP-1002,1.17,-100 +JVASP-104,3.4,2.023 +JVASP-113,5.5,3.622 +JVASP-1130,14.2,9.479 +JVASP-1145,8.5,5.326 +JVASP-116,7.83,5.131 +JVASP-1174,1.52,0.085 +JVASP-1180,0.72,0 +JVASP-1183,1.42,0.331 +JVASP-1189,0.24,0 +JVASP-1192,1.85,0.455 +JVASP-1198,2.39,1.057 +JVASP-1201,3.4,0.729 +JVASP-1216,2.17,0.644 +JVASP-1267,3.08,1.605 +JVASP-1294,3.58,1.915 +JVASP-1300,4.78,2.945 +JVASP-1312,2.1,1.515 +JVASP-1315,3.88,2.148 +JVASP-1327,2.5,1.794 +JVASP-1393,2.35,1.482 +JVASP-1405,7,3.742 +JVASP-1408,1.69,1.322 +JVASP-1453,3,2.064 +JVASP-17,6.2,4.46 +JVASP-1702,3.84,2.086 +JVASP-1954,3.25,0.925 +JVASP-23,1.61,0.498 +JVASP-299,0.9,0.708 +JVASP-30,3.5,1.943 +JVASP-32,8.8,6.43 +JVASP-39,6.19,4.474 +JVASP-5,3.3,1.769 +JVASP-54,1.29,0.922 +JVASP-57,1.11,0.906 +JVASP-72,1.38,0.718 +JVASP-75,1.23,1.046 +JVASP-7630,1.46,1.415 +JVASP-7678,2.47,2.117 +JVASP-7762,3.6,2.495 +JVASP-7844,4.9,3.545 +JVASP-7860,0.36,0.185 +JVASP-8003,2.5,0.993 +JVASP-8082,3.3,1.814 +JVASP-8158,2.42,1.62 +JVASP-8169,3.28,1.786 +JVASP-8566,2.91,0.629 +JVASP-8583,2.71,0.792 +JVASP-890,0.74,0 +JVASP-91,5.5,4.457 +JVASP-9147,5.7,4.123 +JVASP-95,2.5,1.056 +JVASP-96,2.82,1.224 +JVASP-97,0.42,0 diff --git a/jarvis_leaderboard/contributions/vasp_pbe_teamX/ES-SinglePropertyPrediction-bandgap-dft_3d-test-mae.csv.zip b/jarvis_leaderboard/contributions/vasp_pbe_teamX/ES-SinglePropertyPrediction-bandgap-dft_3d-test-mae.csv.zip new file mode 100644 index 0000000000000000000000000000000000000000..72bd11631bbd73e12b1f81d9edfa18d43c375cc8 GIT binary patch literal 714 zcmWIWW@Zs#U|`^2a0%}YE6PwPI>yMrP{G2$V9p@J;2NwOoSB!NlNwNzUyxcY&g+zgB? zFPIq^z(nZegL!idIa=P=id{b>!6Q?Bc4g4gJFC@JeY+HPao_$^7KZbyrIn(1s%caTByA*K}-t_n+bMx0Vp<1cvKa=UV=s#PN6 z#&xfM< zd586de%|NE*r?2Z`XEoVy4=yDALIhhT`4#`L9m2HdR>B5N{{kkg~aS-o3gph=Y0DZ zxbw!Xmz+r_v~915g*AVkup&s@^DJX~(ZN>fdD`}FvD<{t&duiPjlA&l@Y4Rrx7*+S zG}yS~!66a1ZDA*O=y7n}h%Y_5t}l=+D^NCR|C;09C+$DH`P|a$n>!}%+Zuf+@V)() z$4Z{(pB#v3cX_64^C9QS-