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) | 7.450 | 7.917 | 19.126 | 90.00 | 93.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.413 | 7.761 | 19.047 | 90.00 | 94.18 | 90.00 | -795.053 eV | 0.58% | Download CIF |
| MACE-OFF | P21 (4) | 7.307 | 7.742 | 18.784 | 90.00 | 94.48 | 90.00 | -83394.188 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 7.449 | 7.919 | 19.136 | 90.00 | 93.08 | 90.00 | -790.059 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.597 | 7.673 | 18.742 | 90.00 | 93.48 | 90.00 | -795.243 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.494 | 7.686 | 18.362 | 90.00 | 92.93 | 90.00 | -83394.143 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21 (4) | 7.578 | 7.823 | 18.717 | 90.00 | 91.88 | 90.00 | -790.043 eV | 0.95% | 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.