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) | 5.401 | 6.372 | 17.945 | 90.00 | 94.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.337 | 6.399 | 17.764 | 90.00 | 96.45 | 90.00 | -406.693 eV | 0.60% | Download CIF |
| MACE-OFF | P21 (4) | 5.206 | 6.358 | 17.215 | 90.00 | 93.05 | 90.00 | -44541.834 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21 (4) | 5.378 | 6.359 | 17.896 | 90.00 | 94.79 | 90.00 | -405.342 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 5.263 | 6.419 | 17.884 | 90.00 | 96.93 | 90.00 | -406.695 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.170 | 6.354 | 17.293 | 90.00 | 93.11 | 90.00 | -44541.841 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21 (4) | 5.266 | 6.361 | 18.052 | 90.00 | 94.21 | 90.00 | -405.339 eV | 0.59% | 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.