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) | 12.707 | 11.674 | 10.827 | 90.00 | 99.73 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.707 | 11.674 | 10.827 | 90.00 | 99.73 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.509 | 11.659 | 10.622 | 90.00 | 97.74 | 90.00 | -191484.381 kJ/mol | 0.78% | Download CIF |
| UMA | P21/c (14) | 12.912 | 11.823 | 11.059 | 90.00 | 100.51 | 90.00 | -963.608 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.707 | 11.674 | 10.827 | 90.00 | 99.73 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.184 | 11.735 | 10.844 | 90.00 | 98.87 | 90.00 | -191484.181 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.731 | 11.933 | 11.252 | 90.00 | 101.13 | 90.00 | -963.593 eV | 1.19% | 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.