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) | 7.612 | 8.704 | 13.041 | 86.97 | 79.62 | 78.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.522 | 8.358 | 13.058 | 86.95 | 78.79 | 79.96 | -546.373 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 7.559 | 8.439 | 13.047 | 87.38 | 78.30 | 78.58 | -70437.043 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 7.616 | 8.708 | 13.049 | 86.95 | 79.64 | 78.97 | -544.127 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.567 | 8.094 | 13.496 | 88.34 | 78.23 | 79.59 | -546.365 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.497 | 8.431 | 13.166 | 87.25 | 76.73 | 78.78 | -70437.047 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.601 | 8.705 | 13.185 | 85.81 | 77.49 | 77.39 | -543.991 eV | 0.66% | 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.