HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 8.204 | 15.417 | 10.941 | 90.00 | 105.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.151 | 14.991 | 10.797 | 90.00 | 104.93 | 90.00 | -904.889 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 8.019 | 15.396 | 10.857 | 90.00 | 105.39 | 90.00 | -115920.738 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 8.178 | 15.395 | 10.971 | 90.00 | 105.12 | 90.00 | -900.790 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.015 | 14.918 | 10.996 | 90.00 | 103.08 | 90.00 | -904.879 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.813 | 15.428 | 10.962 | 90.00 | 102.03 | 90.00 | -115920.768 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.962 | 15.398 | 11.137 | 90.00 | 102.86 | 90.00 | -900.775 eV | 1.03% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.