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 (4) | 7.526 | 23.907 | 7.536 | 90.00 | 91.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.488 | 23.826 | 7.528 | 90.00 | 92.28 | 90.00 | -919.536 eV | 0.19% | Download CIF |
| MACE-OFF | P21 (4) | 7.462 | 23.633 | 7.470 | 90.00 | 91.80 | 90.00 | -109601.154 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21 (4) | 7.529 | 23.929 | 7.538 | 90.00 | 91.92 | 90.00 | -917.274 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.472 | 23.431 | 7.654 | 90.00 | 93.96 | 90.00 | -919.543 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.417 | 23.418 | 7.456 | 90.00 | 90.60 | 90.00 | -109601.163 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21 (4) | 7.565 | 23.758 | 7.584 | 90.00 | 92.05 | 90.00 | -917.213 eV | 0.30% | 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.