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) | 19.904 | 11.336 | 6.981 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.341 | 10.992 | 6.864 | 90.00 | 90.00 | 90.00 | -1096.646 eV | 1.26% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.228 | 11.023 | 6.706 | 90.00 | 90.00 | 90.00 | -106611.285 kJ/mol | 1.68% | Download CIF |
| UMA Best | Pna21 (33) | 19.746 | 11.246 | 6.873 | 90.00 | 90.00 | 90.00 | -1090.597 eV | 0.52% | Download CIF |
| GAFF+MACE | Pna21 (33) | 19.316 | 11.030 | 6.807 | 90.00 | 90.00 | 90.00 | -1096.536 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 19.377 | 11.138 | 6.682 | 90.00 | 90.00 | 90.00 | -106611.224 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.799 | 11.268 | 6.835 | 90.00 | 90.00 | 90.00 | -1090.556 eV | 0.54% | 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.