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) | 8.276 | 15.024 | 14.448 | 90.00 | 98.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.213 | 14.934 | 14.195 | 90.00 | 99.12 | 90.00 | -1165.905 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 8.150 | 14.493 | 14.145 | 90.00 | 99.16 | 90.00 | -139248.694 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 8.252 | 14.979 | 14.407 | 90.00 | 98.68 | 90.00 | -1164.266 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.205 | 15.271 | 13.995 | 90.00 | 101.26 | 90.00 | -1165.921 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.128 | 14.412 | 14.218 | 90.00 | 100.83 | 90.00 | -139248.702 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.353 | 14.817 | 14.242 | 90.00 | 102.70 | 90.00 | -1164.045 eV | 1.00% | 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.