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) | 7.757 | 19.479 | 11.135 | 90.00 | 102.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.381 | 19.220 | 10.714 | 90.00 | 101.57 | 90.00 | -1123.540 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.474 | 18.801 | 10.875 | 90.00 | 102.29 | 90.00 | -112656.698 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 7.691 | 19.371 | 11.039 | 90.00 | 101.90 | 90.00 | -1119.066 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.304 | 19.026 | 10.908 | 90.00 | 101.87 | 90.00 | -1123.567 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.448 | 18.764 | 11.080 | 90.00 | 102.39 | 90.00 | -112656.637 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.650 | 19.224 | 11.089 | 90.00 | 102.20 | 90.00 | -1119.061 eV | 0.55% | 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.