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/c (14) | 13.127 | 35.000 | 8.975 | 90.00 | 96.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.782 | 35.124 | 8.999 | 90.00 | 95.07 | 90.00 | -2808.537 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 13.090 | 34.809 | 8.576 | 90.00 | 95.41 | 90.00 | -297469.596 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 13.207 | 35.105 | 9.016 | 90.00 | 96.57 | 90.00 | -2801.748 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.781 | 35.482 | 8.984 | 90.00 | 96.72 | 90.00 | -2808.731 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.341 | 35.174 | 8.460 | 90.00 | 98.62 | 90.00 | -297469.584 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.369 | 35.446 | 8.905 | 90.00 | 99.17 | 90.00 | -2801.360 eV | 0.93% | 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.