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) | 19.862 | 7.584 | 11.934 | 90.00 | 104.11 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 19.700 | 7.580 | 11.891 | 90.00 | 104.26 | 90.00 | -1173.206 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 19.373 | 7.343 | 11.492 | 90.00 | 101.78 | 90.00 | -114496.294 kJ/mol | 1.77% | Download CIF |
| UMA | P21/c (14) | 19.898 | 7.544 | 11.761 | 90.00 | 103.96 | 90.00 | -1168.328 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.388 | 7.692 | 11.777 | 90.00 | 99.67 | 90.00 | -1172.576 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.296 | 7.313 | 11.610 | 90.00 | 99.45 | 90.00 | -114496.164 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.447 | 7.555 | 11.852 | 90.00 | 100.18 | 90.00 | -1168.158 eV | 0.89% | 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.