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 | Pccn (56) | 10.577 | 23.704 | 8.828 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 11.121 | 24.054 | 8.322 | 90.00 | 90.00 | 90.00 | -1226.510 eV | 2.06% | Download CIF |
| MACE-OFF | Pccn (56) | 9.812 | 23.994 | 8.644 | 90.00 | 90.00 | 90.00 | -257277.421 kJ/mol | 1.76% | Download CIF |
| UMA | Pccn (56) | 10.610 | 23.758 | 8.839 | 90.00 | 90.00 | 90.00 | -1222.347 eV | 0.11% | Download CIF |
| GAFF+MACE Best | Pccn (56) | 10.577 | 23.704 | 8.828 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 9.843 | 23.512 | 8.590 | 90.00 | 90.00 | 90.00 | -257277.453 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | Pccn (56) | 10.532 | 23.602 | 8.787 | 90.00 | 90.00 | 90.00 | -1222.271 eV | 0.22% | 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.