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) | 7.580 | 30.566 | 6.898 | 90.00 | 93.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.551 | 30.169 | 7.071 | 90.00 | 94.04 | 90.00 | -1092.615 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.615 | 30.148 | 6.745 | 90.00 | 93.17 | 90.00 | -114251.696 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 7.600 | 30.581 | 6.917 | 90.00 | 93.50 | 90.00 | -1088.758 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.488 | 29.210 | 7.337 | 90.00 | 95.68 | 90.00 | -1092.770 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.531 | 29.399 | 6.915 | 90.00 | 93.77 | 90.00 | -114251.704 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.278 | 29.291 | 7.593 | 90.00 | 90.98 | 90.00 | -1088.636 eV | 3.28% | 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.