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 | Pc (7) | 4.176 | 7.395 | 21.621 | 90.00 | 97.03 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.095 | 7.210 | 21.865 | 90.00 | 98.33 | 90.00 | -449.023 eV | 1.05% | Download CIF |
| MACE-OFF | Pc (7) | 4.188 | 7.236 | 20.720 | 90.00 | 97.75 | 90.00 | -51849.301 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pc (7) | 4.171 | 7.378 | 21.615 | 90.00 | 97.12 | 90.00 | -447.569 eV | 0.07% | Download CIF |
| GAFF+MACE | Pc (7) | 4.869 | 6.790 | 19.604 | 90.00 | 99.06 | 90.00 | -448.729 eV | 5.87% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.746 | 6.966 | 19.023 | 90.00 | 98.96 | 90.00 | -51849.314 kJ/mol | 5.42% | Download CIF |
| GAFF+UMA | Pc (7) | 4.797 | 6.984 | 19.417 | 90.00 | 98.25 | 90.00 | -447.500 eV | 5.22% | 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.