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) | 10.268 | 15.141 | 19.452 | 91.89 | 95.72 | 90.12 | - | - | Download CIF |
| MACE | P-1 (2) | 10.575 | 14.826 | 19.239 | 92.63 | 96.49 | 90.13 | -2057.723 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 10.174 | 14.883 | 19.086 | 91.42 | 95.60 | 90.06 | -227980.363 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 10.280 | 15.160 | 19.470 | 91.88 | 95.72 | 90.11 | -2053.280 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.504 | 14.938 | 19.211 | 92.95 | 95.64 | 90.31 | -2057.667 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.217 | 14.811 | 19.114 | 91.69 | 95.20 | 90.34 | -227980.353 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.322 | 15.262 | 19.502 | 92.24 | 94.80 | 90.38 | -2053.029 eV | 0.41% | 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.