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/c (14) | 9.632 | 11.305 | 17.135 | 90.00 | 106.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.610 | 11.276 | 17.108 | 90.00 | 105.94 | 90.00 | -1196.139 eV | 0.12% | Download CIF |
| MACE-OFF | P21/c (14) | 9.313 | 11.120 | 16.868 | 90.00 | 105.00 | 90.00 | -133038.230 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 9.634 | 11.308 | 17.138 | 90.00 | 106.10 | 90.00 | -1191.966 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.452 | 10.708 | 17.548 | 90.00 | 101.68 | 90.00 | -1196.129 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.248 | 10.948 | 17.128 | 90.00 | 103.29 | 90.00 | -133038.199 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.544 | 11.039 | 17.287 | 90.00 | 104.88 | 90.00 | -1191.757 eV | 0.80% | 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.