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) | 9.395 | 21.403 | 10.120 | 90.00 | 98.79 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.367 | 21.417 | 10.110 | 90.00 | 98.22 | 90.00 | -1428.570 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 9.354 | 21.245 | 9.999 | 90.00 | 99.54 | 90.00 | -139678.484 kJ/mol | 0.46% | Download CIF |
| UMA | P21/c (14) | 9.414 | 21.480 | 10.147 | 90.00 | 98.75 | 90.00 | -1422.562 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.224 | 21.522 | 10.196 | 90.00 | 97.96 | 90.00 | -1428.488 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.284 | 21.518 | 10.017 | 90.00 | 99.37 | 90.00 | -139678.381 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.330 | 21.815 | 10.188 | 90.00 | 98.94 | 90.00 | -1422.419 eV | 0.56% | 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.