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) | 9.628 | 20.064 | 8.466 | 90.00 | 100.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.291 | 20.897 | 7.914 | 90.00 | 97.31 | 90.00 | -1031.081 eV | 2.62% | Download CIF |
| MACE-OFF | P21/c (14) | 9.409 | 19.681 | 8.397 | 90.00 | 100.09 | 90.00 | -126247.150 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 9.562 | 20.053 | 8.449 | 90.00 | 100.32 | 90.00 | -1027.467 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.332 | 20.808 | 7.907 | 90.00 | 96.78 | 90.00 | -1031.065 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.446 | 19.580 | 8.286 | 90.00 | 100.14 | 90.00 | -126247.166 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.530 | 19.673 | 8.429 | 90.00 | 99.62 | 90.00 | -1027.219 eV | 0.62% | 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.