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 | P212121 (19) | 8.378 | 18.528 | 19.102 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.206 | 18.548 | 18.799 | 90.00 | 90.00 | 90.00 | -1989.542 eV | 0.62% | Download CIF |
| MACE-OFF | P212121 (19) | 8.268 | 18.261 | 18.844 | 90.00 | 90.00 | 90.00 | -214358.725 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 8.379 | 18.532 | 19.106 | 90.00 | 90.00 | 90.00 | -1982.026 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.256 | 18.428 | 18.877 | 90.00 | 90.00 | 90.00 | -1989.578 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.265 | 18.141 | 18.744 | 90.00 | 90.00 | 90.00 | -214358.877 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.364 | 18.395 | 19.023 | 90.00 | 90.00 | 90.00 | -1981.999 eV | 0.22% | 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.