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) | 7.801 | 19.885 | 7.077 | 90.00 | 91.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.352 | 20.003 | 7.199 | 90.00 | 93.49 | 90.00 | -729.467 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 7.523 | 19.269 | 6.916 | 90.00 | 94.16 | 90.00 | -98806.594 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 7.801 | 19.897 | 7.086 | 90.00 | 91.47 | 90.00 | -727.441 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.038 | 20.493 | 7.119 | 90.00 | 96.17 | 90.00 | -729.453 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.354 | 19.691 | 7.026 | 90.00 | 94.62 | 90.00 | -98806.356 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.719 | 20.123 | 7.054 | 90.00 | 91.72 | 90.00 | -727.348 eV | 0.46% | 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.