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) | 11.044 | 11.509 | 25.668 | 90.00 | 99.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.052 | 11.278 | 25.327 | 90.00 | 98.60 | 90.00 | -2131.712 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 10.849 | 11.264 | 25.327 | 90.00 | 99.47 | 90.00 | -194719.458 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 11.046 | 11.510 | 25.674 | 90.00 | 99.30 | 90.00 | -2122.839 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.159 | 11.201 | 25.280 | 90.00 | 98.47 | 90.00 | -2131.715 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.064 | 11.139 | 25.396 | 90.00 | 99.12 | 90.00 | -194719.329 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.190 | 11.275 | 25.596 | 90.00 | 98.82 | 90.00 | -2122.726 eV | 0.65% | 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.