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) | 10.431 | 9.493 | 14.456 | 90.00 | 106.15 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.431 | 9.493 | 14.456 | 90.00 | 106.15 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.266 | 9.128 | 14.440 | 90.00 | 106.48 | 90.00 | -111892.490 kJ/mol | 0.95% | Download CIF |
| UMA | P21/c (14) | 10.417 | 9.451 | 14.315 | 90.00 | 106.14 | 90.00 | -922.865 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.431 | 9.493 | 14.456 | 90.00 | 106.15 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.229 | 9.186 | 14.418 | 90.00 | 107.24 | 90.00 | -111892.491 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.219 | 9.632 | 14.445 | 90.00 | 107.68 | 90.00 | -922.754 eV | 0.74% | 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.