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) | 6.649 | 30.103 | 9.272 | 90.00 | 119.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.596 | 30.806 | 9.072 | 90.00 | 120.90 | 90.00 | -1115.211 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 6.491 | 29.373 | 8.934 | 90.00 | 118.29 | 90.00 | -135338.407 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 6.640 | 30.099 | 9.261 | 90.00 | 119.91 | 90.00 | -1110.101 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.526 | 32.347 | 9.052 | 90.00 | 120.66 | 90.00 | -1115.257 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.528 | 30.115 | 9.335 | 90.00 | 122.87 | 90.00 | -135336.903 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.605 | 30.848 | 9.484 | 90.00 | 122.18 | 90.00 | -1109.192 eV | 1.12% | 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.