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 | P212121 (19) | 11.429 | 11.697 | 13.663 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.185 | 11.589 | 13.555 | 90.00 | 90.00 | 90.00 | -1206.525 eV | 0.64% | Download CIF |
| MACE-OFF | P212121 (19) | 11.266 | 11.493 | 13.404 | 90.00 | 90.00 | 90.00 | -134915.713 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 11.403 | 11.675 | 13.624 | 90.00 | 90.00 | 90.00 | -1201.968 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.003 | 11.493 | 13.716 | 90.00 | 90.00 | 90.00 | -1206.531 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.150 | 11.640 | 14.259 | 90.00 | 90.00 | 90.00 | -134915.739 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.182 | 11.997 | 14.394 | 90.00 | 90.00 | 90.00 | -1201.674 eV | 3.14% | 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.