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) | 10.342 | 7.731 | 20.344 | 90.00 | 100.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.963 | 7.681 | 20.028 | 90.00 | 98.93 | 90.00 | -1086.200 eV | 1.12% | Download CIF |
| MACE-OFF | P21 (4) | 10.125 | 7.727 | 19.910 | 90.00 | 101.23 | 90.00 | -136433.906 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21 (4) | 10.347 | 7.761 | 20.357 | 90.00 | 100.46 | 90.00 | -1082.901 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 9.851 | 7.724 | 19.911 | 90.00 | 100.33 | 90.00 | -1086.472 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.137 | 7.776 | 19.666 | 90.00 | 101.25 | 90.00 | -136433.782 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 10.290 | 7.843 | 20.130 | 90.00 | 100.43 | 90.00 | -1082.750 eV | 0.50% | 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.