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) | 7.453 | 18.318 | 11.400 | 90.00 | 90.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.729 | 17.514 | 11.287 | 90.00 | 95.46 | 90.00 | -1040.257 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.520 | 18.098 | 11.014 | 90.00 | 91.19 | 90.00 | -124068.901 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 7.442 | 18.300 | 11.372 | 90.00 | 90.86 | 90.00 | -1036.878 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.674 | 17.399 | 11.581 | 90.00 | 97.41 | 90.00 | -1040.295 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.641 | 17.981 | 10.994 | 90.00 | 90.10 | 90.00 | -124068.836 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.506 | 18.065 | 11.405 | 90.00 | 90.58 | 90.00 | -1036.778 eV | 0.38% | 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.