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 | P-1 (2) | 7.512 | 7.996 | 12.250 | 95.05 | 100.22 | 117.54 | - | - | Download CIF |
| MACE | P-1 (2) | 7.668 | 7.731 | 12.215 | 95.09 | 99.98 | 117.11 | -426.370 eV | 1.01% | Download CIF |
| MACE-OFF | P-1 (2) | 7.194 | 7.832 | 12.252 | 95.37 | 100.10 | 115.73 | -54964.151 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 7.535 | 8.014 | 12.284 | 95.01 | 100.24 | 117.48 | -424.810 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.612 | 7.664 | 12.390 | 100.41 | 94.54 | 116.85 | -426.362 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.065 | 7.742 | 12.524 | 94.96 | 100.13 | 114.63 | -54964.153 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.148 | 7.772 | 12.907 | 94.95 | 99.83 | 114.19 | -424.731 eV | 2.53% | 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.