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) | 7.439 | 21.562 | 11.526 | 90.00 | 117.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.678 | 20.760 | 11.220 | 90.00 | 118.45 | 90.00 | -1162.813 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 7.324 | 20.881 | 11.447 | 90.00 | 118.12 | 90.00 | -128890.223 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.423 | 21.524 | 11.510 | 90.00 | 117.42 | 90.00 | -1156.208 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.682 | 20.731 | 11.239 | 90.00 | 118.57 | 90.00 | -1162.815 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.278 | 20.910 | 11.546 | 90.00 | 118.55 | 90.00 | -128890.222 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.345 | 21.474 | 11.563 | 90.00 | 117.53 | 90.00 | -1156.156 eV | 0.34% | 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.