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) | 10.193 | 6.652 | 12.704 | 90.00 | 93.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.145 | 6.329 | 12.281 | 90.00 | 93.28 | 90.00 | -582.696 eV | 1.46% | Download CIF |
| MACE-OFF | P21 (4) | 10.095 | 6.501 | 12.576 | 90.00 | 92.05 | 90.00 | -66539.499 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21 (4) | 10.201 | 6.654 | 12.705 | 90.00 | 93.10 | 90.00 | -578.920 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.157 | 6.313 | 12.263 | 90.00 | 93.05 | 90.00 | -582.696 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.061 | 6.532 | 12.491 | 90.00 | 91.55 | 90.00 | -66539.503 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21 (4) | 10.181 | 6.732 | 12.440 | 90.00 | 92.58 | 90.00 | -578.892 eV | 0.61% | 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.