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) | 6.734 | 30.185 | 11.035 | 90.00 | 121.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.640 | 30.021 | 11.116 | 90.00 | 118.90 | 90.00 | -1284.859 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 6.551 | 30.102 | 10.891 | 90.00 | 122.30 | 90.00 | -141492.293 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 6.752 | 30.260 | 11.068 | 90.00 | 121.07 | 90.00 | -1280.025 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.931 | 30.538 | 11.866 | 90.00 | 117.21 | 90.00 | -1284.924 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.082 | 30.076 | 10.351 | 90.00 | 124.86 | 90.00 | -141492.107 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.230 | 30.128 | 10.617 | 90.00 | 122.35 | 90.00 | -1279.841 eV | 2.01% | 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.