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) | 7.082 | 7.626 | 19.644 | 90.00 | 109.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.868 | 7.578 | 19.733 | 90.00 | 109.73 | 90.00 | -716.017 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.052 | 7.614 | 19.352 | 90.00 | 109.16 | 90.00 | -85088.630 kJ/mol | 0.36% | Download CIF |
| UMA Best | P21/c (14) | 7.058 | 7.618 | 19.597 | 90.00 | 108.98 | 90.00 | -712.006 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.810 | 7.749 | 19.348 | 90.00 | 108.68 | 90.00 | -715.968 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.010 | 7.927 | 18.469 | 90.00 | 106.08 | 90.00 | -85088.603 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.969 | 8.139 | 18.428 | 90.00 | 105.26 | 90.00 | -711.815 eV | 2.77% | 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.