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) | 8.175 | 11.916 | 17.913 | 109.26 | 94.03 | 92.56 | - | - | Download CIF |
| MACE | P-1 (2) | 8.248 | 11.721 | 17.933 | 71.12 | 84.06 | 88.18 | -1134.889 eV | 5.30% | Download CIF |
| MACE-OFF | P-1 (2) | 8.037 | 11.582 | 17.372 | 107.43 | 94.28 | 92.20 | -102873.757 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 8.161 | 11.888 | 17.894 | 109.23 | 94.08 | 92.52 | -1129.442 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.311 | 11.664 | 17.989 | 71.11 | 84.31 | 88.50 | -1134.786 eV | 5.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.885 | 11.881 | 17.709 | 70.76 | 83.26 | 86.79 | -102873.255 kJ/mol | 5.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.981 | 12.102 | 17.961 | 70.58 | 83.35 | 87.03 | -1128.870 eV | 5.78% | 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.