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) | 12.439 | 10.061 | 14.778 | 90.00 | 104.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.900 | 9.508 | 15.863 | 90.00 | 106.29 | 90.00 | -1243.632 eV | 3.05% | Download CIF |
| MACE-OFF | P21/c (14) | 12.234 | 9.735 | 14.491 | 90.00 | 102.91 | 90.00 | -136362.098 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 12.441 | 10.066 | 14.783 | 90.00 | 104.27 | 90.00 | -1239.152 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.043 | 9.432 | 14.582 | 90.00 | 105.02 | 90.00 | -1243.595 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.897 | 9.759 | 14.310 | 90.00 | 104.95 | 90.00 | -136362.110 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.167 | 9.816 | 14.725 | 90.00 | 106.36 | 90.00 | -1238.905 eV | 1.63% | 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.