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) | 7.383 | 10.901 | 11.227 | 88.64 | 71.60 | 78.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.317 | 10.667 | 11.244 | 88.18 | 71.89 | 77.16 | -523.397 eV | 0.70% | Download CIF |
| MACE-OFF | P-1 (2) | 7.267 | 10.797 | 10.859 | 91.63 | 101.72 | 108.26 | -61087.051 kJ/mol | 6.82% | Download CIF |
| UMA Best | P-1 (2) | 7.389 | 10.900 | 11.214 | 88.71 | 71.65 | 78.20 | -521.592 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.253 | 10.483 | 11.468 | 89.11 | 73.03 | 77.26 | -523.421 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.105 | 10.819 | 11.001 | 92.75 | 101.88 | 107.53 | -61087.057 kJ/mol | 6.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.079 | 11.100 | 11.163 | 90.92 | 106.20 | 101.26 | -521.541 eV | 6.64% | 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.