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) | 11.267 | 10.248 | 11.444 | 90.00 | 91.41 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.267 | 10.248 | 11.444 | 90.00 | 91.41 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.988 | 10.148 | 11.080 | 90.00 | 91.54 | 90.00 | -135142.839 kJ/mol | 1.12% | Download CIF |
| UMA | P21/c (14) | 11.170 | 10.281 | 11.344 | 90.00 | 91.41 | 90.00 | -806.301 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.267 | 10.248 | 11.444 | 90.00 | 91.41 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.050 | 9.991 | 10.984 | 90.00 | 90.41 | 90.00 | -135142.835 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.201 | 10.242 | 11.283 | 90.00 | 90.16 | 90.00 | -806.213 eV | 0.46% | 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.