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 | P21/c (14) | 12.571 | 6.294 | 18.233 | 90.00 | 92.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.173 | 6.283 | 18.480 | 90.00 | 94.26 | 90.00 | -995.885 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 12.366 | 6.396 | 17.237 | 90.00 | 94.26 | 90.00 | -108110.347 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 12.576 | 6.297 | 18.234 | 90.00 | 92.99 | 90.00 | -990.558 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.307 | 6.265 | 18.478 | 90.00 | 93.58 | 90.00 | -995.752 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.362 | 6.404 | 17.236 | 90.00 | 94.28 | 90.00 | -108110.348 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.546 | 6.253 | 18.323 | 90.00 | 92.81 | 90.00 | -990.554 eV | 0.24% | 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.