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) | 10.412 | 8.267 | 41.983 | 90.00 | 99.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.490 | 7.488 | 40.084 | 90.00 | 102.20 | 90.00 | -1183.634 eV | 4.03% | Download CIF |
| MACE-OFF | P21/c (14) | 10.325 | 7.251 | 41.492 | 90.00 | 98.62 | 90.00 | -130742.861 kJ/mol | 2.48% | Download CIF |
| UMA | P21/c (14) | 10.233 | 7.485 | 41.219 | 90.00 | 99.82 | 90.00 | -1180.927 eV | 2.18% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 10.569 | 8.045 | 41.611 | 90.00 | 99.11 | 90.00 | -1183.960 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.152 | 7.410 | 45.497 | 90.00 | 97.79 | 90.00 | -130744.668 kJ/mol | 5.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.798 | 7.694 | 46.072 | 90.00 | 99.09 | 90.00 | -1182.578 eV | 3.82% | 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.