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) | 10.394 | 15.472 | 11.727 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 10.394 | 15.472 | 11.727 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.009 | 15.329 | 11.425 | 90.00 | 90.00 | 90.00 | -129261.950 kJ/mol | 1.20% | Download CIF |
| UMA | Pna21 (33) | 10.337 | 15.396 | 11.675 | 90.00 | 90.00 | 90.00 | -1265.184 eV | 0.25% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.394 | 15.472 | 11.727 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.996 | 16.137 | 10.704 | 90.00 | 90.00 | 90.00 | -129261.922 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.320 | 16.502 | 10.725 | 90.00 | 90.00 | 90.00 | -1264.911 eV | 2.65% | 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.