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 (4) | 11.124 | 6.286 | 11.856 | 90.00 | 103.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.032 | 6.248 | 11.989 | 90.00 | 102.45 | 90.00 | -537.788 eV | 0.55% | Download CIF |
| MACE-OFF | P21 (4) | 10.474 | 8.140 | 11.624 | 90.00 | 112.71 | 90.00 | -79931.403 kJ/mol | 7.04% | Download CIF |
| UMA | P21 (4) | 11.178 | 6.344 | 11.983 | 90.00 | 103.94 | 90.00 | -533.984 eV | 0.42% | Download CIF |
| GAFF+MACE | P21 (4) | 11.014 | 6.218 | 12.057 | 90.00 | 102.17 | 90.00 | -537.790 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.016 | 6.293 | 11.787 | 90.00 | 103.52 | 90.00 | -80288.272 kJ/mol | 0.31% | Download CIF |
| GAFF+UMA Best | P21 (4) | 11.161 | 6.325 | 11.933 | 90.00 | 104.06 | 90.00 | -533.937 eV | 0.29% | 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.