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) | 12.248 | 10.078 | 15.875 | 90.00 | 97.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.050 | 9.793 | 15.919 | 90.00 | 96.57 | 90.00 | -1438.850 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.953 | 9.865 | 15.447 | 90.00 | 97.38 | 90.00 | -135394.293 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 12.251 | 10.079 | 15.877 | 90.00 | 97.26 | 90.00 | -1431.440 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.080 | 9.779 | 15.926 | 90.00 | 96.20 | 90.00 | -1438.828 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.989 | 9.911 | 15.324 | 90.00 | 97.04 | 90.00 | -135394.278 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.307 | 10.097 | 15.744 | 90.00 | 97.17 | 90.00 | -1431.431 eV | 0.26% | 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.