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) | 8.338 | 11.675 | 11.709 | 99.62 | 94.22 | 109.19 | - | - | Download CIF |
| MACE | P-1 (2) | 8.305 | 11.449 | 11.604 | 98.86 | 93.20 | 110.83 | -705.341 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 7.969 | 11.449 | 11.568 | 99.07 | 108.48 | 95.78 | -72719.857 kJ/mol | 3.88% | Download CIF |
| UMA Best | P-1 (2) | 8.285 | 11.618 | 11.643 | 99.62 | 94.29 | 109.17 | -701.529 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.608 | 11.225 | 11.483 | 79.45 | 71.93 | 83.88 | -705.231 eV | 7.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.246 | 10.847 | 11.731 | 77.84 | 70.77 | 82.10 | -72719.842 kJ/mol | 8.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.454 | 11.171 | 11.800 | 78.11 | 70.50 | 83.51 | -701.489 eV | 7.65% | 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.