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) | 12.430 | 10.144 | 11.528 | 90.00 | 116.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.456 | 10.164 | 11.606 | 90.00 | 116.60 | 90.00 | -919.194 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 12.267 | 9.986 | 11.450 | 90.00 | 115.96 | 90.00 | -109601.247 kJ/mol | 0.64% | Download CIF |
| UMA | P21/c (14) | 12.460 | 10.203 | 11.577 | 90.00 | 116.35 | 90.00 | -916.571 eV | 0.22% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 12.440 | 10.178 | 11.543 | 90.00 | 116.16 | 90.00 | -919.178 eV | 0.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.205 | 10.027 | 11.282 | 90.00 | 115.19 | 90.00 | -109601.271 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.468 | 10.365 | 11.438 | 90.00 | 114.97 | 90.00 | -916.493 eV | 0.68% | 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.