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 | P-1 (2) | 5.870 | 17.401 | 18.116 | 88.36 | 86.99 | 84.91 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.870 | 17.401 | 18.116 | 88.36 | 86.99 | 84.91 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 5.880 | 17.304 | 18.174 | 86.57 | 86.81 | 81.85 | -228839.278 kJ/mol | 0.64% | Download CIF |
| UMA | P-1 (2) | 5.938 | 17.654 | 18.360 | 88.36 | 87.08 | 85.18 | -1079.932 eV | 0.69% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.870 | 17.401 | 18.116 | 88.36 | 86.99 | 84.91 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.933 | 16.848 | 18.170 | 86.56 | 86.44 | 82.75 | -228839.142 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.934 | 17.453 | 18.634 | 88.86 | 87.15 | 85.77 | -1079.806 eV | 0.85% | 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.