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) | 11.380 | 8.007 | 11.412 | 90.00 | 118.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.084 | 7.840 | 11.090 | 90.00 | 118.71 | 90.00 | -597.116 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 11.015 | 8.006 | 11.159 | 90.00 | 118.05 | 90.00 | -64511.765 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 11.347 | 7.997 | 11.389 | 90.00 | 118.90 | 90.00 | -594.696 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 10.850 | 7.901 | 11.042 | 90.00 | 117.78 | 90.00 | -597.114 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.890 | 8.076 | 11.193 | 90.00 | 117.63 | 90.00 | -64511.747 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 10.995 | 8.096 | 11.276 | 90.00 | 117.90 | 90.00 | -594.657 eV | 1.05% | 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.