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) | 11.715 | 8.780 | 26.425 | 90.00 | 106.12 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.684 | 8.755 | 26.424 | 90.00 | 105.93 | 90.00 | -1808.517 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 11.348 | 8.755 | 25.645 | 90.00 | 105.64 | 90.00 | -203125.987 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 11.749 | 8.793 | 26.504 | 90.00 | 106.04 | 90.00 | -1811.793 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.419 | 9.023 | 25.529 | 90.00 | 104.07 | 90.00 | -1808.397 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.199 | 8.889 | 25.165 | 90.00 | 103.47 | 90.00 | -203125.581 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.890 | 8.862 | 25.977 | 90.00 | 105.11 | 90.00 | -1811.594 eV | 0.78% | 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.