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) | 6.719 | 6.767 | 28.045 | 90.00 | 90.30 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.606 | 6.749 | 27.637 | 90.00 | 91.24 | 90.00 | -900.509 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 6.538 | 6.615 | 27.839 | 90.00 | 90.82 | 90.00 | -122297.155 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 6.610 | 6.726 | 28.149 | 90.00 | 90.74 | 90.00 | -899.210 eV | 0.47% | Download CIF |
| GAFF+MACE | P21 (4) | 6.730 | 6.654 | 13.662 | 90.00 | 104.10 | 90.00 | -450.612 eV | 10.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.758 | 6.532 | 14.044 | 90.00 | 102.94 | 90.00 | -61148.551 kJ/mol | 10.17% | Download CIF |
| GAFF+UMA | P21 (4) | 6.706 | 6.632 | 14.370 | 90.00 | 102.14 | 90.00 | -449.362 eV | 9.59% | 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.