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 (4) | 9.597 | 7.453 | 10.688 | 90.00 | 94.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.752 | 7.295 | 10.456 | 90.00 | 93.10 | 90.00 | -513.375 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 9.479 | 7.339 | 10.320 | 90.00 | 94.14 | 90.00 | -51249.529 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 9.604 | 7.458 | 10.693 | 90.00 | 94.27 | 90.00 | -510.230 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.876 | 7.187 | 10.257 | 90.00 | 91.13 | 90.00 | -513.395 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.500 | 7.327 | 10.233 | 90.00 | 94.04 | 90.00 | -51249.533 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21 (4) | 9.471 | 7.488 | 10.859 | 90.00 | 95.58 | 90.00 | -510.187 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.