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) | 11.711 | 16.290 | 10.139 | 90.00 | 104.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.515 | 15.992 | 10.127 | 90.00 | 104.18 | 90.00 | -1236.024 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 11.449 | 16.113 | 9.588 | 90.00 | 105.25 | 90.00 | -123214.374 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 11.648 | 16.327 | 10.002 | 90.00 | 105.26 | 90.00 | -1234.990 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.511 | 15.808 | 10.023 | 90.00 | 101.41 | 90.00 | -1235.934 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.721 | 16.048 | 9.432 | 90.00 | 101.62 | 90.00 | -123214.140 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.877 | 16.074 | 9.802 | 90.00 | 101.89 | 90.00 | -1234.879 eV | 1.27% | 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.