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) | 6.739 | 10.699 | 14.508 | 100.11 | 98.96 | 106.18 | - | - | Download CIF |
| MACE | P-1 (2) | 6.691 | 10.203 | 13.888 | 100.75 | 98.84 | 104.34 | -607.536 eV | 1.84% | Download CIF |
| MACE-OFF | P-1 (2) | 6.314 | 10.379 | 14.327 | 100.72 | 97.40 | 103.68 | -83032.814 kJ/mol | 2.19% | Download CIF |
| UMA Best | P-1 (2) | 6.738 | 10.705 | 14.526 | 100.08 | 98.94 | 106.15 | -604.618 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.593 | 10.196 | 14.020 | 101.05 | 99.01 | 102.91 | -607.505 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.328 | 10.345 | 14.510 | 100.04 | 98.90 | 102.85 | -83032.790 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.596 | 10.575 | 14.730 | 99.11 | 100.45 | 104.75 | -604.570 eV | 1.17% | 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.