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) | 9.485 | 20.014 | 9.547 | 90.00 | 103.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.433 | 16.952 | 7.748 | 90.00 | 107.59 | 90.00 | - | 7.95% | Download CIF |
| MACE-OFF | P21/c (14) | 9.482 | 19.997 | 9.540 | 90.00 | 103.12 | 90.00 | -133079.105 kJ/mol | 0.04% | Download CIF |
| UMA | P21/c (14) | 9.492 | 20.022 | 9.553 | 90.00 | 103.15 | 90.00 | -1157.293 eV | 0.03% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 9.485 | 20.014 | 9.547 | 90.00 | 103.14 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.494 | 20.102 | 9.243 | 90.00 | 103.31 | 90.00 | -133079.185 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.487 | 20.016 | 9.545 | 90.00 | 103.14 | 90.00 | -1157.281 eV | 0.01% | 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.