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 | Pbca (61) | 7.374 | 23.261 | 10.515 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.290 | 22.929 | 10.299 | 90.00 | 90.00 | 90.00 | -1231.952 eV | 0.77% | Download CIF |
| MACE-OFF | Pbca (61) | 7.216 | 22.095 | 10.503 | 90.00 | 90.00 | 90.00 | -165156.222 kJ/mol | 1.21% | Download CIF |
| UMA | Pbca (61) | 7.401 | 23.120 | 10.418 | 90.00 | 90.00 | 90.00 | -1226.615 eV | 0.32% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.085 | 22.554 | 10.527 | 90.00 | 90.00 | 90.00 | -1231.945 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.064 | 21.622 | 10.689 | 90.00 | 90.00 | 90.00 | -165156.419 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 7.368 | 22.862 | 10.512 | 90.00 | 90.00 | 90.00 | -1226.472 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.