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) | 16.123 | 20.718 | 11.241 | 90.00 | 99.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.071 | 20.584 | 11.173 | 90.00 | 98.50 | 90.00 | -2431.414 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 15.662 | 20.340 | 11.113 | 90.00 | 98.56 | 90.00 | -305848.852 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 16.105 | 20.594 | 11.228 | 90.00 | 99.62 | 90.00 | -2424.557 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.483 | 20.735 | 11.060 | 90.00 | 96.94 | 90.00 | -2432.288 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.714 | 20.410 | 11.062 | 90.00 | 97.50 | 90.00 | -305848.643 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.988 | 20.567 | 11.180 | 90.00 | 97.16 | 90.00 | -2424.013 eV | 0.58% | 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.