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 | C2/c (15) | 25.689 | 10.003 | 7.418 | 90.00 | 105.62 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.279 | 9.880 | 7.351 | 90.00 | 104.80 | 90.00 | -1259.022 eV | 0.70% | Download CIF |
| MACE-OFF | C2/c (15) | 24.792 | 9.873 | 7.317 | 90.00 | 105.17 | 90.00 | -177782.162 kJ/mol | 1.07% | Download CIF |
| UMA Best | C2/c (15) | 25.698 | 10.007 | 7.419 | 90.00 | 105.63 | 90.00 | -1253.526 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.413 | 9.891 | 7.210 | 90.00 | 103.02 | 90.00 | -1259.056 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.824 | 9.863 | 7.314 | 90.00 | 105.13 | 90.00 | -177782.162 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.601 | 9.962 | 7.330 | 90.00 | 106.45 | 90.00 | -1253.569 eV | 0.40% | 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.