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) | 6.569 | 13.571 | 15.005 | 90.00 | 92.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.464 | 13.466 | 14.248 | 90.00 | 92.77 | 90.00 | -977.800 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 6.319 | 13.165 | 14.885 | 90.00 | 93.80 | 90.00 | -95067.247 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 6.565 | 13.515 | 15.152 | 90.00 | 92.84 | 90.00 | -966.661 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.479 | 12.867 | 14.967 | 90.00 | 91.86 | 90.00 | -977.052 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.298 | 13.100 | 15.035 | 90.00 | 95.67 | 90.00 | -95067.276 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.508 | 13.348 | 15.233 | 90.00 | 95.07 | 90.00 | -966.623 eV | 0.92% | 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.