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) | 18.996 | 11.656 | 7.474 | 90.00 | 101.47 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 18.694 | 11.942 | 7.318 | 90.00 | 98.01 | 90.00 | -1099.731 eV | 1.34% | Download CIF |
| MACE-OFF | Cc (9) | 19.017 | 11.496 | 7.199 | 90.00 | 100.51 | 90.00 | -124611.168 kJ/mol | 0.95% | Download CIF |
| UMA Best | Cc (9) | 19.012 | 11.661 | 7.475 | 90.00 | 101.46 | 90.00 | -1094.416 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 18.693 | 11.937 | 7.321 | 90.00 | 97.99 | 90.00 | -1099.730 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 19.171 | 11.432 | 7.209 | 90.00 | 100.17 | 90.00 | -124611.188 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Cc (9) | 19.092 | 11.655 | 7.468 | 90.00 | 101.00 | 90.00 | -1094.429 eV | 0.14% | 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.