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 | P21 (4) | 3.829 | 23.331 | 7.455 | 90.00 | 98.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.680 | 22.706 | 7.486 | 90.00 | 96.07 | 90.00 | -444.467 eV | 1.36% | Download CIF |
| MACE-OFF | P21 (4) | 3.743 | 23.008 | 7.441 | 90.00 | 97.67 | 90.00 | -57902.640 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21 (4) | 3.830 | 23.370 | 7.467 | 90.00 | 98.14 | 90.00 | -442.088 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 3.705 | 22.788 | 7.305 | 90.00 | 93.13 | 90.00 | -444.404 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.767 | 22.766 | 7.237 | 90.00 | 93.51 | 90.00 | -57902.599 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 3.799 | 23.185 | 7.305 | 90.00 | 94.54 | 90.00 | -442.036 eV | 0.90% | 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.