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) | 10.994 | 10.325 | 15.434 | 90.00 | 98.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.577 | 10.411 | 15.365 | 90.00 | 100.27 | 90.00 | -1167.148 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 10.662 | 10.325 | 15.374 | 90.00 | 99.14 | 90.00 | -140975.587 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 11.000 | 10.327 | 15.458 | 90.00 | 98.38 | 90.00 | -1162.868 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.645 | 10.189 | 15.351 | 90.00 | 95.87 | 90.00 | -1167.053 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.195 | 10.105 | 14.629 | 90.00 | 91.15 | 90.00 | -140975.685 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.623 | 10.118 | 14.774 | 90.00 | 91.33 | 90.00 | -1162.692 eV | 2.64% | 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.