MaterialsCloudArchive-ChemMat2024.zip
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MaterialsCloudArchive
DFT-calculations
CPMD
beta
32atoms
V_4100au3
T_1000K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
cp2lammpstrj_raw.py
18.9 kB
fit.log
1.2 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
342 Bytes
job_q-e_initialization.sh
334 Bytes
run_cp2lammps.sh
123 Bytes
T_250K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
beta_Li3PS4_1x1x1_min.in
2.8 kB
cp2lammpstrj_raw.py
18.9 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
337 Bytes
job_q-e_initialization.sh
334 Bytes
run_cp2lammps.sh
110 Bytes
script_cp_to_xyz.sh
37 Bytes
T_500K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
cp2lammpstrj_raw.py
18.9 kB
job_q-e_GS.sh
310 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
run_cp2lammps.sh
123 Bytes
Try_cp_to_lammps
cp2lammpstrj_raw.py
18.9 kB
V_4450au3
T_1000K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
342 Bytes
job_q-e_initialization.sh
334 Bytes
T_250K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
T_500K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
cp2lammpstrj_raw.py
18.6 kB
job_q-e_GS.sh
310 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
V_4800au3
T_1000K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
342 Bytes
job_q-e_initialization.sh
334 Bytes
T_250K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
T_500K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
310 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
64atoms
T_1000K
beta_Li3PS4_2x1x1_GS.in
5.1 kB
beta_Li3PS4_2x1x1_cp.in
5.1 kB
beta_Li3PS4_2x1x1_initialization.in
5.1 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
342 Bytes
job_q-e_initialization.sh
334 Bytes
T_500K
beta_Li3PS4_2x1x1_GS.in
5.1 kB
beta_Li3PS4_2x1x1_cp.in
5.1 kB
beta_Li3PS4_2x1x1_initialization.in
5.1 kB
cp2lammpstrj_raw.py
18.6 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
gamma
V_2000au3
T_1000K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.3 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
340 Bytes
job_q-e_initialization.sh
336 Bytes
T_250K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
T_500K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
V_2100au3
T_1000K
cp2lammpstrj_raw.py
18.9 kB
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.3 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
340 Bytes
job_q-e_initialization.sh
336 Bytes
run_cp2lammps.sh
121 Bytes
T_250K
cp2lammpstrj_raw.py
18.9 kB
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
gamma_Li3PS4_1x1x1_min_cryst.in
1.1 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
run_cp2lammps.sh
121 Bytes
T_500K
cp2lammpstrj_raw.py
18.9 kB
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
run_cp2lammps.sh
121 Bytes
V_2230au3
T_1000K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.3 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
340 Bytes
job_q-e_initialization.sh
336 Bytes
T_250K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
T_500K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
pseudo
Li.pbesol-s-rrkjus_psl.0.2.1.UPF
563.1 kB
P.pbesol-nl-rrkjus_psl.1.0.0.UPF
902.4 kB
S.pbesol-nl-rrkjus_psl.1.0.0.UPF
906.9 kB
scf-calculations
PBEsol
gamma
gamma-scf_101.in
1.5 kB
gamma-scf_105.in
1.5 kB
gamma-scf_106.in
1.5 kB
gamma-scf_107.in
1.5 kB
gamma-scf_108.in
1.5 kB
gamma-scf_11.in
1.5 kB
gamma-scf_110.in
1.5 kB
gamma-scf_111.in
1.5 kB
gamma-scf_114.in
1.5 kB
gamma-scf_115.in
1.5 kB
gamma-scf_116.in
1.5 kB
gamma-scf_12.in
1.5 kB
gamma-scf_124.in
1.5 kB
gamma-scf_134.in
1.5 kB
gamma-scf_135.in
1.5 kB
gamma-scf_136.in
1.5 kB
gamma-scf_138.in
1.5 kB
gamma-scf_139.in
1.5 kB
gamma-scf_140.in
1.5 kB
gamma-scf_143.in
1.5 kB
gamma-scf_144.in
1.5 kB
gamma-scf_146.in
1.5 kB
gamma-scf_147.in
1.5 kB
gamma-scf_152.in
1.5 kB
gamma-scf_153.in
1.5 kB
gamma-scf_154.in
1.5 kB
gamma-scf_155.in
1.5 kB
gamma-scf_157.in
1.5 kB
gamma-scf_159.in
1.5 kB
gamma-scf_166.in
1.5 kB
gamma-scf_167.in
1.5 kB
gamma-scf_169.in
1.5 kB
gamma-scf_172.in
1.5 kB
gamma-scf_173.in
1.5 kB
gamma-scf_174.in
1.5 kB
gamma-scf_176.in
1.5 kB
gamma-scf_177.in
1.5 kB
gamma-scf_179.in
1.5 kB
gamma-scf_18.in
1.5 kB
gamma-scf_182.in
1.5 kB
gamma-scf_185.in
1.5 kB
gamma-scf_186.in
1.5 kB
gamma-scf_188.in
1.5 kB
gamma-scf_189.in
1.5 kB
gamma-scf_19.in
1.5 kB
gamma-scf_190.in
1.5 kB
gamma-scf_191.in
1.5 kB
gamma-scf_192.in
1.5 kB
gamma-scf_193.in
1.5 kB
gamma-scf_194.in
1.5 kB
gamma-scf_195.in
1.5 kB
gamma-scf_196.in
1.5 kB
gamma-scf_197.in
1.5 kB
gamma-scf_198.in
1.5 kB
gamma-scf_199.in
1.5 kB
gamma-scf_2.in
1.5 kB
gamma-scf_20.in
1.5 kB
gamma-scf_200.in
1.5 kB
gamma-scf_201.in
1.5 kB
gamma-scf_202.in
1.5 kB
gamma-scf_203.in
1.5 kB
gamma-scf_204.in
1.5 kB
gamma-scf_205.in
1.5 kB
gamma-scf_206.in
1.5 kB
gamma-scf_207.in
1.5 kB
gamma-scf_208.in
1.5 kB
gamma-scf_209.in
1.5 kB
gamma-scf_21.in
1.5 kB
gamma-scf_210.in
1.5 kB
gamma-scf_211.in
1.5 kB
gamma-scf_212.in
1.5 kB
gamma-scf_213.in
1.5 kB
gamma-scf_214.in
1.5 kB
gamma-scf_215.in
1.5 kB
gamma-scf_216.in
1.5 kB
gamma-scf_217.in
1.5 kB
gamma-scf_218.in
1.5 kB
gamma-scf_219.in
1.5 kB
gamma-scf_22.in
1.5 kB
gamma-scf_220.in
1.5 kB
gamma-scf_221.in
1.5 kB
gamma-scf_222.in
1.5 kB
gamma-scf_223.in
1.5 kB
gamma-scf_224.in
1.5 kB
gamma-scf_225.in
1.5 kB
gamma-scf_226.in
1.5 kB
gamma-scf_227.in
1.5 kB
gamma-scf_228.in
1.5 kB
gamma-scf_229.in
1.5 kB
gamma-scf_23.in
1.5 kB
gamma-scf_230.in
1.5 kB
gamma-scf_231.in
1.5 kB
gamma-scf_232.in
1.5 kB
gamma-scf_233.in
1.5 kB
gamma-scf_234.in
1.5 kB
gamma-scf_235.in
1.5 kB
gamma-scf_236.in
1.5 kB
gamma-scf_237.in
1.5 kB
gamma-scf_238.in
1.5 kB
gamma-scf_239.in
1.5 kB
gamma-scf_24.in
1.5 kB
gamma-scf_240.in
1.5 kB
gamma-scf_241.in
1.5 kB
gamma-scf_242.in
1.5 kB
gamma-scf_243.in
1.5 kB
gamma-scf_244.in
1.5 kB
gamma-scf_245.in
1.5 kB
gamma-scf_246.in
1.5 kB
gamma-scf_247.in
1.5 kB
gamma-scf_248.in
1.5 kB
gamma-scf_249.in
1.5 kB
gamma-scf_25.in
1.5 kB
gamma-scf_250.in
1.5 kB
gamma-scf_251.in
1.5 kB
gamma-scf_252.in
1.5 kB
gamma-scf_253.in
1.5 kB
gamma-scf_254.in
1.5 kB
gamma-scf_255.in
1.5 kB
gamma-scf_256.in
1.5 kB
gamma-scf_257.in
1.5 kB
gamma-scf_258.in
1.5 kB
gamma-scf_259.in
1.5 kB
gamma-scf_26.in
1.5 kB
gamma-scf_260.in
1.5 kB
gamma-scf_261.in
1.5 kB
gamma-scf_262.in
1.5 kB
gamma-scf_263.in
1.5 kB
gamma-scf_264.in
1.5 kB
gamma-scf_265.in
1.5 kB
gamma-scf_266.in
1.5 kB
gamma-scf_267.in
1.5 kB
gamma-scf_268.in
1.5 kB
gamma-scf_269.in
1.5 kB
gamma-scf_27.in
1.5 kB
gamma-scf_270.in
1.5 kB
gamma-scf_271.in
1.5 kB
gamma-scf_272.in
1.5 kB
gamma-scf_273.in
1.5 kB
gamma-scf_274.in
1.5 kB
gamma-scf_275.in
1.5 kB
gamma-scf_276.in
1.5 kB
gamma-scf_277.in
1.5 kB
gamma-scf_278.in
1.5 kB
gamma-scf_279.in
1.5 kB
gamma-scf_28.in
1.5 kB
gamma-scf_280.in
1.5 kB
gamma-scf_281.in
1.5 kB
gamma-scf_282.in
1.5 kB
gamma-scf_283.in
1.5 kB
gamma-scf_284.in
1.5 kB
gamma-scf_285.in
1.5 kB
gamma-scf_286.in
1.5 kB
gamma-scf_287.in
1.5 kB
gamma-scf_288.in
1.5 kB
gamma-scf_289.in
1.5 kB
gamma-scf_29.in
1.5 kB
gamma-scf_290.in
1.5 kB
gamma-scf_291.in
1.5 kB
gamma-scf_292.in
1.5 kB
gamma-scf_293.in
1.5 kB
gamma-scf_294.in
1.5 kB
gamma-scf_295.in
1.5 kB
gamma-scf_296.in
1.5 kB
gamma-scf_297.in
1.5 kB
gamma-scf_298.in
1.5 kB
gamma-scf_299.in
1.5 kB
gamma-scf_3.in
1.5 kB
gamma-scf_30.in
1.5 kB
gamma-scf_300.in
1.5 kB
gamma-scf_301.in
1.5 kB
gamma-scf_302.in
1.5 kB
gamma-scf_303.in
1.5 kB
gamma-scf_304.in
1.5 kB
gamma-scf_305.in
1.5 kB
gamma-scf_306.in
1.5 kB
gamma-scf_307.in
1.5 kB
gamma-scf_308.in
1.5 kB
gamma-scf_309.in
1.5 kB
gamma-scf_31.in
1.5 kB
gamma-scf_310.in
1.5 kB
gamma-scf_311.in
1.5 kB
gamma-scf_312.in
1.5 kB
gamma-scf_313.in
1.5 kB
gamma-scf_314.in
1.5 kB
gamma-scf_315.in
1.5 kB
gamma-scf_316.in
1.5 kB
gamma-scf_317.in
1.5 kB
gamma-scf_318.in
1.5 kB
gamma-scf_319.in
1.5 kB
gamma-scf_32.in
1.5 kB
gamma-scf_320.in
1.5 kB
gamma-scf_321.in
1.5 kB
gamma-scf_322.in
1.5 kB
gamma-scf_323.in
1.5 kB
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1.5 kB
gamma-scf_325.in
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gamma-scf_326.in
1.5 kB
gamma-scf_327.in
1.5 kB
gamma-scf_328.in
1.5 kB
gamma-scf_329.in
1.5 kB
gamma-scf_33.in
1.5 kB
gamma-scf_330.in
1.5 kB
gamma-scf_331.in
1.5 kB
gamma-scf_332.in
1.5 kB
gamma-scf_333.in
1.5 kB
gamma-scf_334.in
1.5 kB
gamma-scf_335.in
1.5 kB
gamma-scf_336.in
1.5 kB
gamma-scf_337.in
1.5 kB
gamma-scf_338.in
1.5 kB
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1.5 kB
gamma-scf_34.in
1.5 kB
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1.5 kB
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1.5 kB
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1.5 kB
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1.5 kB
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1.5 kB
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1.5 kB
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1.5 kB
gamma-scf_351.in
1.5 kB
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1.5 kB
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1.5 kB
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1.5 kB
gamma-scf_360.in
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1.5 kB
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1.5 kB
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1.5 kB
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1.5 kB
gamma-scf_372.in
1.5 kB
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1.5 kB
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1.5 kB
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1.5 kB
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1.5 kB
gamma-scf_379.in
1.5 kB
gamma-scf_38.in
1.5 kB
gamma-scf_380.in
1.5 kB
gamma-scf_381.in
1.5 kB
gamma-scf_382.in
1.5 kB
gamma-scf_383.in
1.5 kB
gamma-scf_384.in
1.5 kB
gamma-scf_385.in
1.5 kB
gamma-scf_386.in
1.5 kB
gamma-scf_387.in
1.5 kB
gamma-scf_388.in
1.5 kB
gamma-scf_389.in
1.5 kB
gamma-scf_39.in
1.5 kB
gamma-scf_390.in
1.5 kB
gamma-scf_391.in
1.5 kB
gamma-scf_392.in
1.5 kB
gamma-scf_393.in
1.5 kB
gamma-scf_394.in
1.5 kB
gamma-scf_395.in
1.5 kB
gamma-scf_396.in
1.5 kB
gamma-scf_397.in
1.5 kB
gamma-scf_398.in
1.5 kB
gamma-scf_399.in
1.5 kB
gamma-scf_4.in
1.5 kB
gamma-scf_40.in
1.5 kB
gamma-scf_400.in
1.5 kB
gamma-scf_401.in
1.5 kB
gamma-scf_402.in
1.5 kB
gamma-scf_403.in
1.5 kB
gamma-scf_404.in
1.5 kB
gamma-scf_405.in
1.5 kB
gamma-scf_406.in
1.5 kB
gamma-scf_407.in
1.5 kB
gamma-scf_408.in
1.5 kB
gamma-scf_409.in
1.5 kB
gamma-scf_41.in
1.5 kB
gamma-scf_410.in
1.5 kB
gamma-scf_411.in
1.5 kB
gamma-scf_412.in
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job_100.sh
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job_5.sh
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pseudo
Li.pbesol-s-rrkjus_psl.0.2.1.UPF
563.1 kB
P.pbesol-nl-rrkjus_psl.1.0.0.UPF
902.4 kB
S.pbesol-nl-rrkjus_psl.1.0.0.UPF
906.9 kB
ML-models
ML-PBE0
LiPS_model-PBEsol-stable.json
115.0 MB
model-PBE0-PBEsol-40-20-20.json
127.8 MB
ML-PBEsol
LiPS_model-PBEsol-stable.json
115.0 MB
ML-r2SCAN
LiPS_model-PBEsol-stable.json
115.0 MB
model-SCAN-PBEsol-40-0-0.json
127.9 MB
notebooks-and-scripts
.ipynb_checkpoints
README-checkpoint
1.3 kB
model-fitting-checkpoint.ipynb
104.7 kB
MSD-P-atoms.py
2.5 kB
README
1.3 kB
angles.py
7.3 kB
get_current_segment.py
1.8 kB
get_rotational_current.py
6.9 kB
model-fitting.ipynb
104.7 kB
raw-data-4-figures
Fig2-Parity
PBEsol_parity_force.dat
455.3 kB
README
170 Bytes
r2PBE0_parity_force.dat
176.3 kB
r2SCAN_parity_force.dat
178.8 kB
Fig3-Bands
PBE0
bands.dat
742.8 kB
dos.dat
455.4 kB
q_points
7.5 kB
PBEsol
bands.dat
5.1 MB
dos.dat
303.8 kB
q_points
45.0 kB
README
302 Bytes
r2SCAN
bands.dat
720.3 kB
dos.dat
455.4 kB
q_points
7.5 kB
Fig4-CVs
CVsalpha.npy
33.7 kB
CVsbeta.npy
18.1 kB
CVsgamma.npy
38.0 kB
CVsgammavaryingT.npz
69.0 kB
README
713 Bytes
Temperatures.npy
152 Bytes
Fig6-rotations
README
681 Bytes
Tempsrot.npy
152 Bytes
theta725K.npz
133.1 kB
theta750K.npz
177.7 kB
theta900K.npz
133.5 kB
Fig7-transitions-Cp
Cp-PBE0.npy
776 Bytes
Cp-PBEsol.npy
776 Bytes
Cp-r2SCAN.npy
776 Bytes
Cp_PBE0.npy
728 Bytes
Cp_PBEsol.npy
728 Bytes
Cp_r2SCAN.npy
728 Bytes
DP_PBE0.npy
248 Bytes
DP_PBEsol.npy
248 Bytes
DP_r2SCAN.npy
248 Bytes
Domega_PBE0.npy
488 Bytes
Domega_PBEsol.npy
488 Bytes
Domega_r2SCAN.npy
488 Bytes
README
821 Bytes
angles_PBE0.npy
728 Bytes
angles_PBEsol.npy
728 Bytes
angles_r2SCAN.npy
728 Bytes
Fig8-elec-conductivity
GKcond_alpha_PBE0.txt
2.1 kB
GKcond_alpha_PBEsol.txt
2.1 kB
GKcond_alpha_r2SCAN.txt
2.1 kB
GKcond_beta_PBE0.txt
2.1 kB
GKcond_beta_PBEsol.txt
2.1 kB
GKcond_beta_r2SCAN.txt
2.1 kB
GKcond_gamma_PBE0.txt
2.1 kB
GKcond_gamma_PBEsol.txt
2.1 kB
GKcond_gamma_r2SCAN.txt
2.1 kB
NEcond_alpha_PBE0.txt
2.1 kB
NEcond_alpha_PBEsol.txt
2.1 kB
NEcond_alpha_r2SCAN.txt
2.1 kB
NEcond_beta_PBE0.txt
2.1 kB
NEcond_beta_PBEsol.txt
2.1 kB
NEcond_beta_r2SCAN.txt
2.1 kB
NEcond_gamma_PBE0.txt
2.1 kB
NEcond_gamma_PBEsol.txt
2.1 kB
NEcond_gamma_r2SCAN.txt
2.1 kB
README
720 Bytes
Fig9-SpatialCorrelation
IntCrossCorr-LiLi.data
6.2 kB
IntCrossCorr-LiP.data
6.2 kB
IntCrossCorr-LiS.data
6.2 kB
RDF-LiLi.data
11.3 kB
RDF-LiP.data
11.3 kB
RDF-LiS.data
22.6 kB
README
380 Bytes
FigS1-learning-curves
PBE0
RMSE_energy.dat
251 Bytes
RMSE_force.dat
250 Bytes
PBEsol
RMSE_energy.dat
301 Bytes
RMSE_force.dat
300 Bytes
README
380 Bytes
r2SCAN
RMSE_energy.dat
251 Bytes
RMSE_force.dat
250 Bytes
FigS12-MSD-750K
MSD-Li-750K.txt
1.0 MB
README
381 Bytes
FigS13-sigma-breakdown
README
602 Bytes
sigmaLiS.dat
60.2 kB
sigmatotal.dat
60.1 kB
FigS2-KPCA
KPCA_trainingset_Li.dat
1.4 MB
KPCA_trainingset_P.dat
464.8 kB
KPCA_trainingset_S.dat
1.9 MB
KPCA_trajectory_Li.dat
698.3 kB
KPCA_trajectory_P.dat
233.3 kB
KPCA_trajectory_S.dat
931.1 kB
README
341 Bytes
generate_graph.py
2.2 kB
FigS3-LPR
README
147 Bytes
lpr_dataset_Li.dat
555.6 kB
lpr_dataset_P.dat
180.7 kB
lpr_dataset_S.dat
750.8 kB
lpr_trajectory_Li.dat
1.4 MB
lpr_trajectory_P.dat
463.4 kB
lpr_trajectory_S.dat
1.9 MB
FigS4-MSD-GAP-BO
README
275 Bytes
graph.py
1.5 kB
msd_BO.txt
150.0 kB
msd_GAP.txt
30.0 kB
FigS5-Bands
PBE0
bands.dat
371.4 kB
dos.dat
455.4 kB
q_points
7.5 kB
PBEsol
bands.dat
4.2 MB
dos.dat
253.8 kB
q_points
45.0 kB
README
297 Bytes
r2SCAN
bands.dat
363.9 kB
dos.dat
455.4 kB
q_points
7.5 kB
FigS6-CVs-heatquench
CVs_heatquench.npy
32.1 kB
README
532 Bytes
FigS7-temp-profile
README
303 Bytes
Temp_MD.npy
1.6 MB
Temp_target.npy
1.6 MB
FigS8-CVs-planes
CVs_planes-gamma.npy
1.4 MB
README
507 Bytes
FigS9-rdfs
README
479 Bytes
rdf_mean_PP.npy
3.3 kB
rdf_mean_PS.npy
3.3 kB
rdf_std_PP.npy
3.3 kB
rdf_std_PS.npy
3.3 kB
training-sets
PBE0_final_dataset.extxyz
2.5 MB
PBEsol_final_dataset.extxyz
8.6 MB
README
369 Bytes
r2SCAN_final_dataset.extxyz
2.5 MB