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) | 11.089 | 4.167 | 18.184 | 90.00 | 98.99 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 11.092 | 4.168 | 18.038 | 90.00 | 99.55 | 90.00 | -537.331 eV | 0.19% | Download CIF |
| MACE-OFF | P21 (4) | 11.415 | 4.136 | 16.764 | 90.00 | 99.64 | 90.00 | -67934.679 kJ/mol | 1.98% | Download CIF |
| UMA | P21 (4) | 11.265 | 4.191 | 17.944 | 90.00 | 100.64 | 90.00 | -537.083 eV | 0.73% | Download CIF |
| GAFF+MACE | P21 (4) | 11.236 | 4.410 | 16.831 | 90.00 | 101.11 | 90.00 | -537.347 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.569 | 4.316 | 15.820 | 90.00 | 100.42 | 90.00 | -67934.687 kJ/mol | 3.61% | Download CIF |
| GAFF+UMA | P21 (4) | 11.647 | 4.481 | 16.366 | 90.00 | 100.25 | 90.00 | -537.061 eV | 3.88% | 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.