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) | 8.528 | 13.133 | 11.590 | 90.00 | 110.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.162 | 13.004 | 11.337 | 90.00 | 110.61 | 90.00 | -806.912 eV | 1.25% | Download CIF |
| MACE-OFF | P21 (4) | 8.322 | 12.932 | 11.420 | 90.00 | 111.21 | 90.00 | -97738.244 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 8.538 | 13.088 | 11.588 | 90.00 | 110.49 | 90.00 | -802.896 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 7.898 | 12.789 | 11.492 | 90.00 | 109.64 | 90.00 | -807.040 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.186 | 12.880 | 11.557 | 90.00 | 110.16 | 90.00 | -97738.236 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 8.428 | 13.123 | 11.614 | 90.00 | 109.68 | 90.00 | -802.829 eV | 0.32% | 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.