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) | 8.482 | 11.636 | 13.297 | 96.00 | 105.36 | 97.52 | - | - | Download CIF |
| MACE | P-1 (2) | 7.997 | 11.970 | 12.713 | 95.64 | 103.92 | 97.14 | -833.958 eV | 2.37% | Download CIF |
| MACE-OFF | P-1 (2) | 8.114 | 11.281 | 12.971 | 96.21 | 104.48 | 96.99 | -75260.435 kJ/mol | 1.79% | Download CIF |
| UMA Best | P-1 (2) | 8.309 | 11.519 | 13.128 | 95.85 | 105.39 | 97.10 | -832.534 eV | 0.78% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.140 | 11.567 | 12.943 | 94.72 | 105.74 | 95.37 | -833.562 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.086 | 11.244 | 12.945 | 94.61 | 105.04 | 95.16 | -75260.323 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.226 | 11.444 | 13.078 | 94.76 | 105.25 | 95.45 | -832.385 eV | 1.37% | 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.