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) | 10.838 | 8.081 | 13.025 | 90.00 | 108.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.666 | 7.677 | 13.526 | 90.00 | 109.04 | 90.00 | -726.890 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 10.378 | 8.179 | 13.044 | 90.00 | 108.29 | 90.00 | -117184.386 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 10.957 | 8.175 | 13.164 | 90.00 | 108.05 | 90.00 | -726.117 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.036 | 7.541 | 12.969 | 90.00 | 105.19 | 90.00 | -726.684 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.405 | 8.204 | 12.956 | 90.00 | 108.07 | 90.00 | -117184.383 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.334 | 7.941 | 13.078 | 90.00 | 106.13 | 90.00 | -725.853 eV | 1.33% | 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.