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) | 7.976 | 5.862 | 39.419 | 90.00 | 100.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.427 | 5.804 | 39.166 | 90.00 | 97.68 | 90.00 | -1197.579 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.779 | 5.927 | 38.204 | 90.00 | 95.64 | 90.00 | -154672.128 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 7.971 | 5.850 | 39.478 | 90.00 | 99.88 | 90.00 | -1193.714 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.295 | 5.861 | 39.345 | 90.00 | 94.08 | 90.00 | -1197.529 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.589 | 5.998 | 38.526 | 90.00 | 95.74 | 90.00 | -154672.079 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.873 | 5.918 | 39.240 | 90.00 | 98.02 | 90.00 | -1193.636 eV | 0.64% | 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.