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 | P43212 (96) | 9.704 | 9.704 | 41.271 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 9.559 | 9.559 | 40.519 | 90.00 | 90.00 | 90.00 | -2445.548 eV | 0.80% | Download CIF |
| MACE-OFF | P43212 (96) | 9.523 | 9.523 | 41.192 | 90.00 | 90.00 | 90.00 | -315080.936 kJ/mol | 0.65% | Download CIF |
| UMA Best | P43212 (96) | 9.658 | 9.658 | 41.219 | 90.00 | 90.00 | 90.00 | -2437.812 eV | 0.18% | Download CIF |
| GAFF+MACE | P43212 (96) | 9.464 | 9.464 | 40.271 | 90.00 | 90.00 | 90.00 | -2447.377 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 9.563 | 9.563 | 40.564 | 90.00 | 90.00 | 90.00 | -315081.012 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P43212 (96) | 9.693 | 9.693 | 40.518 | 90.00 | 90.00 | 90.00 | -2437.973 eV | 0.34% | 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.