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) | 13.985 | 5.545 | 20.028 | 90.00 | 105.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.805 | 5.507 | 19.629 | 90.00 | 106.60 | 90.00 | -979.941 eV | 0.75% | Download CIF |
| MACE-OFF | P21 (4) | 13.858 | 5.427 | 19.397 | 90.00 | 104.68 | 90.00 | -101370.427 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 13.985 | 5.506 | 19.883 | 90.00 | 105.46 | 90.00 | -975.198 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 13.763 | 5.521 | 19.651 | 90.00 | 106.33 | 90.00 | -979.920 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.671 | 5.445 | 19.374 | 90.00 | 104.68 | 90.00 | -101370.472 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 13.855 | 5.513 | 19.908 | 90.00 | 105.50 | 90.00 | -975.176 eV | 0.36% | 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.