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) | 18.091 | 7.481 | 12.381 | 90.00 | 93.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.825 | 7.493 | 12.558 | 90.00 | 90.70 | 90.00 | -1128.034 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 18.023 | 7.180 | 12.199 | 90.00 | 93.52 | 90.00 | -124740.586 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 18.097 | 7.398 | 12.409 | 90.00 | 93.13 | 90.00 | -1124.355 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.263 | 7.567 | 12.150 | 90.00 | 93.96 | 90.00 | -1127.661 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.434 | 7.444 | 11.828 | 90.00 | 94.49 | 90.00 | -124740.633 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.595 | 7.626 | 12.130 | 90.00 | 94.60 | 90.00 | -1124.180 eV | 1.26% | 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.