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) | 15.068 | 12.396 | 11.373 | 90.00 | 112.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.483 | 11.891 | 11.315 | 90.00 | 110.31 | 90.00 | -1309.127 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 14.486 | 12.099 | 11.057 | 90.00 | 111.72 | 90.00 | -137646.842 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 14.897 | 12.319 | 11.327 | 90.00 | 111.73 | 90.00 | -1304.923 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.526 | 11.989 | 11.414 | 90.00 | 112.84 | 90.00 | -1309.246 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.454 | 12.041 | 11.247 | 90.00 | 112.20 | 90.00 | -137646.767 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.619 | 12.187 | 11.376 | 90.00 | 112.14 | 90.00 | -1304.915 eV | 0.79% | 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.