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) | 11.404 | 14.111 | 14.286 | 95.36 | 98.39 | 100.80 | - | - | Download CIF |
| MACE | P-1 (2) | 11.202 | 13.875 | 14.167 | 96.05 | 97.19 | 101.30 | -1491.258 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 11.081 | 13.790 | 14.021 | 95.36 | 98.79 | 101.03 | -139949.668 kJ/mol | 1.22% | Download CIF |
| UMA Best | P-1 (2) | 11.407 | 14.115 | 14.289 | 95.36 | 98.40 | 100.80 | -1488.741 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.716 | 14.057 | 14.751 | 98.79 | 96.82 | 95.57 | -1491.248 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.741 | 13.856 | 14.677 | 98.22 | 96.22 | 96.56 | -139949.309 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.973 | 14.013 | 14.813 | 98.17 | 96.61 | 96.40 | -1488.549 eV | 2.19% | 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.