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) | 11.870 | 8.385 | 11.582 | 90.00 | 118.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.238 | 8.462 | 11.399 | 90.00 | 120.30 | 90.00 | -767.923 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 11.224 | 8.237 | 11.427 | 90.00 | 120.59 | 90.00 | -70555.313 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 11.821 | 8.356 | 11.532 | 90.00 | 118.87 | 90.00 | -760.555 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.218 | 8.365 | 11.398 | 90.00 | 119.92 | 90.00 | -767.752 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.231 | 8.228 | 11.409 | 90.00 | 120.25 | 90.00 | -70555.300 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.807 | 8.342 | 11.523 | 90.00 | 118.90 | 90.00 | -760.541 eV | 0.27% | 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.