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 | Cc (9) | 6.948 | 20.546 | 7.362 | 90.00 | 93.56 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 6.844 | 19.933 | 7.589 | 90.00 | 99.08 | 90.00 | -695.227 eV | 1.77% | Download CIF |
| MACE-OFF | Cc (9) | 7.028 | 20.526 | 7.360 | 90.00 | 94.88 | 90.00 | -92332.526 kJ/mol | 0.34% | Download CIF |
| UMA Best | Cc (9) | 6.964 | 20.602 | 7.371 | 90.00 | 93.42 | 90.00 | -693.037 eV | 0.12% | Download CIF |
| GAFF+MACE | Cc (9) | 7.022 | 19.167 | 7.685 | 90.00 | 98.57 | 90.00 | -695.212 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 7.113 | 20.217 | 7.356 | 90.00 | 96.90 | 90.00 | -92332.576 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | Cc (9) | 6.938 | 20.770 | 7.427 | 90.00 | 92.62 | 90.00 | -693.023 eV | 0.44% | 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.