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) | 6.358 | 21.808 | 12.259 | 90.00 | 102.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.105 | 21.415 | 11.902 | 90.00 | 98.97 | 90.00 | -1090.019 eV | 1.80% | Download CIF |
| MACE-OFF | P21 (4) | 6.097 | 21.244 | 12.050 | 90.00 | 101.39 | 90.00 | -104681.845 kJ/mol | 1.53% | Download CIF |
| UMA | P21 (4) | 6.230 | 21.549 | 12.180 | 90.00 | 102.23 | 90.00 | -1082.353 eV | 0.69% | Download CIF |
| GAFF+MACE | P21 (4) | 6.080 | 21.360 | 11.942 | 90.00 | 98.06 | 90.00 | -1089.984 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.087 | 21.146 | 12.093 | 90.00 | 100.99 | 90.00 | -104681.832 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA Best | P21 (4) | 6.261 | 21.654 | 12.225 | 90.00 | 102.75 | 90.00 | -1082.190 eV | 0.42% | 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.