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) | 10.119 | 15.299 | 13.455 | 90.00 | 130.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.574 | 15.254 | 13.222 | 90.00 | 127.85 | 90.00 | -1038.227 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.160 | 15.115 | 13.157 | 90.00 | 127.42 | 90.00 | -131546.454 kJ/mol | 2.44% | Download CIF |
| UMA Best | P21/c (14) | 10.116 | 15.293 | 13.452 | 90.00 | 130.51 | 90.00 | -1031.389 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.575 | 15.261 | 13.199 | 90.00 | 127.91 | 90.00 | -1038.216 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.734 | 14.967 | 13.070 | 90.00 | 129.29 | 90.00 | -132549.942 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.065 | 15.170 | 13.368 | 90.00 | 130.26 | 90.00 | -1031.290 eV | 0.36% | 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.