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) | 6.270 | 22.667 | 22.866 | 90.00 | 97.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.106 | 22.623 | 22.553 | 90.00 | 99.04 | 90.00 | -2092.829 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 6.225 | 22.246 | 22.517 | 90.00 | 99.91 | 90.00 | -259341.398 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 6.257 | 22.840 | 22.809 | 90.00 | 98.38 | 90.00 | -2082.818 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.130 | 23.034 | 21.896 | 90.00 | 100.52 | 90.00 | -2093.194 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.137 | 23.349 | 21.880 | 90.00 | 102.72 | 90.00 | -259341.566 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.243 | 22.584 | 22.617 | 90.00 | 98.38 | 90.00 | -2082.826 eV | 0.38% | 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.