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) | 8.937 | 11.117 | 13.110 | 75.27 | 88.12 | 67.55 | - | - | Download CIF |
| MACE | P-1 (2) | 8.685 | 10.899 | 13.002 | 74.29 | 87.70 | 68.71 | -752.545 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 8.835 | 10.905 | 12.941 | 76.00 | 88.31 | 67.33 | -91338.117 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 8.919 | 11.095 | 13.086 | 75.36 | 88.16 | 67.54 | -750.323 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.660 | 10.763 | 12.880 | 76.58 | 88.73 | 71.21 | -752.484 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.907 | 10.680 | 12.819 | 76.90 | 88.53 | 67.62 | -91338.118 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.008 | 10.887 | 13.031 | 76.24 | 88.03 | 67.86 | -750.217 eV | 0.70% | 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.