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) | 8.733 | 12.168 | 13.556 | 90.00 | 104.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.492 | 12.074 | 13.208 | 90.00 | 107.50 | 90.00 | -953.088 eV | 1.33% | Download CIF |
| MACE-OFF | P21 (4) | 8.580 | 11.679 | 13.350 | 90.00 | 105.91 | 90.00 | -92104.046 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21 (4) | 8.717 | 12.032 | 13.519 | 90.00 | 104.91 | 90.00 | -949.229 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 8.533 | 11.874 | 13.278 | 90.00 | 107.53 | 90.00 | -952.930 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.633 | 11.347 | 13.689 | 90.00 | 104.02 | 90.00 | -92104.057 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21 (4) | 8.714 | 11.622 | 13.797 | 90.00 | 103.53 | 90.00 | -949.147 eV | 1.14% | 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.