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) | 8.039 | 18.123 | 11.275 | 90.00 | 105.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.893 | 17.905 | 11.227 | 90.00 | 104.79 | 90.00 | -1101.928 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 8.022 | 17.793 | 11.148 | 90.00 | 105.36 | 90.00 | -134967.638 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 8.045 | 18.130 | 11.283 | 90.00 | 105.47 | 90.00 | -1098.743 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.935 | 18.588 | 10.469 | 90.00 | 103.05 | 90.00 | -1102.239 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.093 | 18.174 | 10.665 | 90.00 | 104.64 | 90.00 | -134967.622 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.227 | 18.933 | 10.568 | 90.00 | 104.03 | 90.00 | -1098.479 eV | 2.31% | 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.