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) | 17.958 | 12.431 | 9.653 | 90.00 | 96.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.410 | 12.968 | 9.363 | 90.00 | 98.33 | 90.00 | -1458.582 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 17.820 | 12.399 | 9.498 | 90.00 | 97.31 | 90.00 | -179855.215 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 17.963 | 12.435 | 9.656 | 90.00 | 96.21 | 90.00 | -1450.819 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.571 | 12.966 | 9.269 | 90.00 | 98.16 | 90.00 | -1458.579 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.853 | 12.612 | 8.969 | 90.00 | 96.68 | 90.00 | -179855.513 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.075 | 12.556 | 9.435 | 90.00 | 95.92 | 90.00 | -1450.717 eV | 0.68% | 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.