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) | 8.715 | 15.425 | 15.229 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.347 | 15.217 | 15.227 | 90.00 | 90.00 | 90.00 | -1407.658 eV | 0.93% | Download CIF |
| MACE-OFF | Pbca (61) | 8.506 | 15.170 | 15.051 | 90.00 | 90.00 | 90.00 | -163142.539 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pbca (61) | 8.687 | 15.443 | 15.304 | 90.00 | 90.00 | 90.00 | -1403.326 eV | 0.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.151 | 15.435 | 15.460 | 90.00 | 90.00 | 90.00 | -1407.401 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.402 | 15.616 | 15.102 | 90.00 | 90.00 | 90.00 | -163142.348 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.334 | 15.706 | 15.844 | 90.00 | 90.00 | 90.00 | -1403.128 eV | 1.71% | 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.