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) | 7.356 | 8.561 | 27.097 | 90.00 | 100.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.318 | 8.524 | 26.269 | 90.00 | 95.66 | 90.00 | -1176.680 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.224 | 8.507 | 27.105 | 90.00 | 101.25 | 90.00 | -144755.202 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 7.356 | 8.576 | 27.147 | 90.00 | 100.32 | 90.00 | -1172.195 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.345 | 8.498 | 26.307 | 90.00 | 95.30 | 90.00 | -1176.674 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.181 | 8.340 | 27.554 | 90.00 | 101.67 | 90.00 | -144755.283 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.491 | 8.320 | 27.635 | 90.00 | 100.58 | 90.00 | -1171.905 eV | 1.12% | 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.