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 | P1 (1) | 10.974 | 11.072 | 11.169 | 77.21 | 73.21 | 64.35 | - | - | Download CIF |
| MACE | P1 (1) | 10.665 | 10.854 | 11.025 | 76.87 | 73.69 | 64.89 | -784.733 eV | 1.14% | Download CIF |
| MACE-OFF | P1 (1) | 10.841 | 10.901 | 10.994 | 76.78 | 73.12 | 64.33 | -84566.227 kJ/mol | 0.77% | Download CIF |
| UMA Best | P1 (1) | 10.975 | 11.067 | 11.163 | 77.20 | 73.26 | 64.32 | -781.900 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 10.458 | 10.725 | 11.020 | 75.91 | 79.19 | 63.40 | -784.802 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 10.485 | 11.083 | 11.091 | 74.38 | 62.89 | 78.45 | -84566.094 kJ/mol | 3.40% | Download CIF |
| GAFF+UMA | P1 (1) | 10.604 | 11.133 | 11.181 | 74.54 | 78.88 | 63.33 | -781.771 eV | 1.54% | 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.