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) | 6.776 | 6.983 | 18.299 | 90.00 | 90.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.395 | 7.074 | 18.213 | 90.00 | 95.65 | 90.00 | -544.798 eV | 1.74% | Download CIF |
| MACE-OFF | P21 (4) | 6.483 | 6.847 | 17.935 | 90.00 | 90.05 | 90.00 | -72252.486 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21 (4) | 6.778 | 6.989 | 18.321 | 90.00 | 90.21 | 90.00 | -543.157 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.689 | 6.730 | 18.569 | 90.00 | 91.23 | 90.00 | -544.234 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.547 | 6.742 | 18.240 | 90.00 | 90.51 | 90.00 | -72252.346 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21 (4) | 6.661 | 6.851 | 18.455 | 90.00 | 90.92 | 90.00 | -543.075 eV | 0.80% | 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.