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) | 8.338 | 9.062 | 10.841 | 67.37 | 81.52 | 88.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.924 | 8.117 | 11.351 | 71.08 | 78.31 | 87.21 | -483.356 eV | 4.14% | Download CIF |
| MACE-OFF | P-1 (2) | 8.006 | 8.946 | 10.624 | 66.20 | 81.52 | 85.01 | -55224.682 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 8.246 | 9.204 | 10.888 | 66.92 | 81.30 | 87.59 | -483.427 eV | 0.70% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.195 | 9.139 | 10.687 | 66.09 | 78.19 | 81.18 | -482.903 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.258 | 8.980 | 10.497 | 67.32 | 75.55 | 82.40 | -55224.517 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.498 | 9.210 | 10.668 | 67.00 | 76.54 | 84.10 | -483.314 eV | 1.80% | 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.