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) | 7.888 | 10.351 | 23.509 | 90.00 | 105.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.738 | 10.044 | 22.925 | 90.00 | 104.62 | 90.00 | -1265.562 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 7.887 | 10.205 | 22.997 | 90.00 | 105.14 | 90.00 | -161659.040 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 7.889 | 10.352 | 23.511 | 90.00 | 105.27 | 90.00 | -1257.704 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.794 | 10.092 | 22.952 | 90.00 | 104.98 | 90.00 | -1265.508 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.847 | 10.228 | 23.283 | 90.00 | 105.01 | 90.00 | -161658.831 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.936 | 10.448 | 23.439 | 90.00 | 105.31 | 90.00 | -1257.355 eV | 0.31% | 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.