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) | 21.662 | 4.649 | 11.599 | 90.00 | 95.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.295 | 4.737 | 11.559 | 90.00 | 98.86 | 90.00 | -806.947 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 21.466 | 4.507 | 11.269 | 90.00 | 96.21 | 90.00 | -87211.356 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 21.640 | 4.649 | 11.561 | 90.00 | 95.98 | 90.00 | -803.022 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.819 | 5.156 | 11.489 | 90.00 | 97.42 | 90.00 | -806.798 eV | 3.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.003 | 4.385 | 11.267 | 90.00 | 98.15 | 90.00 | -87211.383 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.833 | 4.873 | 11.573 | 90.00 | 97.54 | 90.00 | -802.958 eV | 1.64% | 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.