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 | P-1 (2) | 8.555 | 9.445 | 11.322 | 83.76 | 72.52 | 77.18 | - | - | Download CIF |
| MACE | P-1 (2) | 8.616 | 9.802 | 11.209 | 83.15 | 71.18 | 76.01 | -585.043 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 8.482 | 9.975 | 11.276 | 83.60 | 71.76 | 76.91 | -71440.141 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 8.608 | 9.929 | 11.340 | 83.29 | 72.51 | 76.65 | -581.762 eV | 1.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.172 | 9.840 | 11.275 | 84.93 | 72.08 | 81.80 | -585.101 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.686 | 9.929 | 11.693 | 87.33 | 72.66 | 82.95 | -71440.058 kJ/mol | 3.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.278 | 9.948 | 11.462 | 84.95 | 72.89 | 79.70 | -581.746 eV | 2.01% | 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.