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) | 12.846 | 7.501 | 9.523 | 90.00 | 99.25 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.846 | 7.501 | 9.523 | 90.00 | 99.25 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.410 | 7.264 | 9.274 | 90.00 | 96.48 | 90.00 | -106368.736 kJ/mol | 1.79% | Download CIF |
| UMA | P21/c (14) | 12.908 | 7.551 | 9.572 | 90.00 | 99.29 | 90.00 | -553.051 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.846 | 7.501 | 9.523 | 90.00 | 99.25 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.362 | 7.278 | 9.249 | 90.00 | 96.35 | 90.00 | -106368.741 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.681 | 7.761 | 9.435 | 90.00 | 99.18 | 90.00 | -553.023 eV | 0.95% | 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.