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) | 10.102 | 14.959 | 13.949 | 90.00 | 130.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.401 | 14.797 | 14.538 | 90.00 | 132.32 | 90.00 | -1096.593 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 10.663 | 13.210 | 14.950 | 90.00 | 134.13 | 90.00 | -123768.347 kJ/mol | 4.40% | Download CIF |
| UMA Best | P21/c (14) | 10.106 | 14.966 | 13.952 | 90.00 | 130.52 | 90.00 | -1092.308 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.603 | 12.053 | 14.934 | 90.00 | 128.54 | 90.00 | -1096.475 eV | 7.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.294 | 11.318 | 15.143 | 90.00 | 128.22 | 90.00 | -123768.016 kJ/mol | 7.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.368 | 12.325 | 15.155 | 90.00 | 129.62 | 90.00 | -1091.944 eV | 6.55% | 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.