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) | 10.032 | 11.352 | 9.685 | 90.00 | 93.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.978 | 11.337 | 9.661 | 90.00 | 93.13 | 90.00 | -707.352 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 9.546 | 11.243 | 9.516 | 90.00 | 93.96 | 90.00 | -84700.957 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 10.010 | 11.347 | 9.662 | 90.00 | 93.79 | 90.00 | -704.279 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.878 | 11.232 | 9.614 | 90.00 | 90.03 | 90.00 | -706.937 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.640 | 11.242 | 9.501 | 90.00 | 93.83 | 90.00 | -84700.907 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.872 | 11.264 | 9.547 | 90.00 | 92.95 | 90.00 | -704.236 eV | 0.71% | 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.