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) | 10.624 | 9.039 | 10.451 | 90.00 | 97.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.636 | 8.887 | 10.296 | 90.00 | 97.21 | 90.00 | -659.546 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 10.436 | 8.790 | 10.272 | 90.00 | 98.61 | 90.00 | -80869.263 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 10.622 | 9.036 | 10.447 | 90.00 | 97.09 | 90.00 | -657.650 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.751 | 8.706 | 10.269 | 90.00 | 97.27 | 90.00 | -659.558 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.178 | 8.956 | 10.318 | 90.00 | 99.61 | 90.00 | -80869.252 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.081 | 9.278 | 10.576 | 90.00 | 99.55 | 90.00 | -657.581 eV | 1.72% | 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.