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) | 7.073 | 11.624 | 8.231 | 90.00 | 96.79 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.696 | 11.542 | 7.951 | 90.00 | 100.12 | 90.00 | -465.024 eV | 1.88% | Download CIF |
| MACE-OFF | P21 (4) | 7.316 | 11.526 | 8.235 | 90.00 | 92.94 | 90.00 | -69977.599 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 7.082 | 11.639 | 8.238 | 90.00 | 96.78 | 90.00 | -459.699 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 6.675 | 11.627 | 7.952 | 90.00 | 102.94 | 90.00 | -465.127 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.160 | 11.205 | 8.239 | 90.00 | 91.42 | 90.00 | -69977.815 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 7.275 | 11.610 | 8.095 | 90.00 | 93.86 | 90.00 | -459.612 eV | 1.04% | 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.