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 | Fdd2 (43) | 7.364 | 17.397 | 12.582 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 8.144 | 16.417 | 12.652 | 90.00 | 90.00 | 90.00 | -1070.662 eV | 2.80% | Download CIF |
| MACE-OFF | Fdd2 (43) | 7.482 | 16.897 | 11.861 | 90.00 | 90.00 | 90.00 | -163822.415 kJ/mol | 1.70% | Download CIF |
| UMA Best | Fdd2 (43) | 7.403 | 17.480 | 12.637 | 90.00 | 90.00 | 90.00 | -1066.130 eV | 0.24% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 7.266 | 17.693 | 11.806 | 90.00 | 90.00 | 90.00 | -534.957 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 7.445 | 16.729 | 12.163 | 90.00 | 90.00 | 90.00 | -81911.174 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 7.337 | 17.444 | 12.829 | 90.00 | 90.00 | 90.00 | -533.052 eV | 0.43% | 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.