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) | 7.378 | 7.773 | 14.217 | 90.00 | 98.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.339 | 7.426 | 13.893 | 90.00 | 96.91 | 90.00 | -502.283 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 7.288 | 7.701 | 13.989 | 90.00 | 97.85 | 90.00 | -71983.725 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 7.387 | 7.782 | 14.228 | 90.00 | 98.01 | 90.00 | -499.823 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.219 | 7.435 | 13.840 | 90.00 | 93.24 | 90.00 | -501.892 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.978 | 7.403 | 14.582 | 90.00 | 93.23 | 90.00 | -71983.530 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.200 | 7.552 | 14.684 | 90.00 | 93.31 | 90.00 | -499.684 eV | 1.86% | 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.