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) | 9.707 | 10.569 | 10.999 | 92.13 | 109.79 | 101.73 | - | - | Download CIF |
| MACE | P-1 (2) | 9.421 | 10.398 | 10.684 | 88.21 | 76.75 | 73.56 | -677.334 eV | 7.27% | Download CIF |
| MACE-OFF | P-1 (2) | 9.385 | 10.322 | 10.856 | 92.79 | 109.86 | 100.75 | -70864.916 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 9.681 | 10.512 | 10.966 | 92.09 | 109.81 | 101.64 | -674.453 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.439 | 10.404 | 10.662 | 87.97 | 76.73 | 73.46 | -677.334 eV | 7.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.378 | 10.247 | 10.708 | 94.48 | 109.43 | 101.54 | -70864.937 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.650 | 10.478 | 10.923 | 94.55 | 109.10 | 102.01 | -674.373 eV | 0.67% | 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.