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 | C2/m (12) | 7.189 | 6.053 | 17.292 | 90.00 | 97.60 | 90.00 | - | - | Download CIF |
| MACE | C2/m (12) | 7.771 | 6.079 | 17.691 | 90.00 | 99.90 | 90.00 | -457.819 eV | 2.02% | Download CIF |
| MACE-OFF | C2/m (12) | 7.480 | 5.687 | 17.757 | 90.00 | 98.34 | 90.00 | -88860.889 kJ/mol | 2.20% | Download CIF |
| UMA Best | C2/m (12) | 7.377 | 6.077 | 17.384 | 90.00 | 98.08 | 90.00 | -458.082 eV | 0.64% | Download CIF |
| GAFF+MACE | Cm (8) | 7.646 | 6.129 | 17.939 | 90.00 | 100.38 | 90.00 | -457.767 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | C2/m (12) | 7.546 | 5.674 | 17.197 | 90.00 | 98.50 | 90.00 | -88860.894 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | Cm (8) | 7.264 | 6.180 | 17.427 | 90.00 | 99.69 | 90.00 | -229.012 eV | 0.85% | 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.