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) | 9.951 | 10.764 | 14.954 | 100.88 | 96.44 | 106.12 | - | - | Download CIF |
| MACE | P-1 (2) | 9.668 | 10.883 | 14.644 | 99.15 | 96.43 | 103.94 | -1026.533 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 9.730 | 10.498 | 14.651 | 101.44 | 96.44 | 106.42 | -94258.347 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 9.954 | 10.767 | 14.958 | 100.89 | 96.46 | 106.12 | -1020.293 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.805 | 10.802 | 14.880 | 101.66 | 96.01 | 104.63 | -1026.266 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.688 | 10.521 | 14.831 | 101.95 | 96.95 | 106.73 | -94258.273 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.873 | 10.753 | 15.066 | 102.19 | 96.57 | 106.20 | -1020.217 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.