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) | 9.594 | 8.604 | 11.612 | 90.00 | 95.69 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.692 | 8.275 | 11.305 | 90.00 | 94.75 | 90.00 | -598.936 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 9.428 | 8.397 | 11.243 | 90.00 | 95.79 | 90.00 | -79851.246 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 9.571 | 8.557 | 11.551 | 90.00 | 95.76 | 90.00 | -597.025 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 9.655 | 8.139 | 11.321 | 90.00 | 93.66 | 90.00 | -598.905 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.477 | 8.206 | 11.271 | 90.00 | 93.77 | 90.00 | -79851.210 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21 (4) | 9.589 | 8.351 | 11.597 | 90.00 | 93.26 | 90.00 | -596.945 eV | 0.75% | 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.