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) | 6.152 | 7.216 | 11.622 | 76.17 | 76.93 | 69.27 | - | - | Download CIF |
| MACE | P-1 (2) | 6.034 | 7.159 | 11.219 | 95.75 | 104.95 | 110.48 | -272.931 eV | 9.25% | Download CIF |
| MACE-OFF | P-1 (2) | 5.865 | 7.304 | 11.325 | 75.25 | 75.30 | 71.35 | -53176.896 kJ/mol | 1.84% | Download CIF |
| UMA Best | P-1 (2) | 6.169 | 7.244 | 11.673 | 76.16 | 76.88 | 69.29 | -270.284 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.027 | 7.209 | 11.153 | 96.20 | 104.31 | 110.45 | -272.930 eV | 9.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.888 | 7.226 | 11.293 | 75.17 | 75.23 | 70.75 | -53176.884 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.138 | 7.180 | 11.780 | 76.49 | 76.50 | 70.30 | -270.236 eV | 0.51% | 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.