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) | 6.237 | 12.773 | 20.552 | 90.00 | 99.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.546 | 12.378 | 19.406 | 90.00 | 100.74 | 90.00 | -1100.275 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 6.116 | 12.642 | 19.910 | 90.00 | 98.54 | 90.00 | -110803.051 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 6.239 | 12.779 | 20.553 | 90.00 | 99.74 | 90.00 | -1095.174 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.421 | 12.555 | 19.384 | 90.00 | 95.17 | 90.00 | -1100.319 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.044 | 12.736 | 19.906 | 90.00 | 92.27 | 90.00 | -110803.017 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.185 | 12.758 | 20.500 | 90.00 | 92.92 | 90.00 | -1095.049 eV | 0.84% | 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.