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) | 7.455 | 25.318 | 10.312 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.382 | 24.564 | 10.309 | 90.00 | 90.00 | 90.00 | -1311.997 eV | 0.67% | Download CIF |
| MACE-OFF | Pbca (61) | 7.307 | 25.065 | 9.774 | 90.00 | 90.00 | 90.00 | -141195.512 kJ/mol | 1.37% | Download CIF |
| UMA | Pbca (61) | 7.293 | 25.030 | 10.170 | 90.00 | 90.00 | 90.00 | -1304.255 eV | 0.78% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.540 | 24.227 | 10.369 | 90.00 | 90.00 | 90.00 | -1311.642 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.467 | 24.455 | 10.018 | 90.00 | 90.00 | 90.00 | -141195.259 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.446 | 24.270 | 10.576 | 90.00 | 90.00 | 90.00 | -1303.426 eV | 1.14% | 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.