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 | Pna21 (33) | 7.186 | 21.372 | 8.075 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.294 | 21.148 | 8.086 | 90.00 | 90.00 | 90.00 | -833.129 eV | 0.45% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.019 | 21.180 | 8.021 | 90.00 | 90.00 | 90.00 | -87335.947 kJ/mol | 0.65% | Download CIF |
| UMA Best | Pna21 (33) | 7.289 | 21.349 | 8.032 | 90.00 | 90.00 | 90.00 | -829.678 eV | 0.35% | Download CIF |
| GAFF+MACE | Pna21 (33) | 6.931 | 21.107 | 8.320 | 90.00 | 90.00 | 90.00 | -833.106 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 6.743 | 20.717 | 8.401 | 90.00 | 90.00 | 90.00 | -87335.918 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | Pna21 (33) | 6.980 | 20.983 | 8.534 | 90.00 | 90.00 | 90.00 | -829.282 eV | 1.73% | 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.