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) | 9.968 | 19.160 | 17.202 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.918 | 18.485 | 17.239 | 90.00 | 90.00 | 90.00 | -2225.413 eV | 0.71% | Download CIF |
| MACE-OFF | Pbca (61) | 9.657 | 18.957 | 16.877 | 90.00 | 90.00 | 90.00 | -232281.419 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pbca (61) | 9.970 | 19.164 | 17.205 | 90.00 | 90.00 | 90.00 | -2216.267 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.090 | 18.307 | 17.189 | 90.00 | 90.00 | 90.00 | -2225.579 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.795 | 18.732 | 17.007 | 90.00 | 90.00 | 90.00 | -232281.290 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.102 | 18.865 | 17.135 | 90.00 | 90.00 | 90.00 | -2216.143 eV | 0.55% | 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.