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) | 5.077 | 18.681 | 8.173 | 90.00 | 112.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.093 | 18.895 | 8.018 | 90.00 | 112.94 | 90.00 | -500.238 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 5.027 | 18.482 | 8.054 | 90.00 | 112.00 | 90.00 | -61493.465 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 5.082 | 18.696 | 8.174 | 90.00 | 112.18 | 90.00 | -497.801 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.411 | 18.252 | 7.933 | 90.00 | 113.08 | 90.00 | -500.200 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.283 | 17.609 | 7.958 | 90.00 | 111.43 | 90.00 | -61493.398 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.357 | 17.977 | 8.066 | 90.00 | 111.79 | 90.00 | -497.761 eV | 1.80% | 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.