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 (4) | 8.933 | 8.610 | 10.818 | 90.00 | 102.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.200 | 8.070 | 10.467 | 90.00 | 100.38 | 90.00 | -497.377 eV | 2.31% | Download CIF |
| MACE-OFF | P21 (4) | 9.354 | 8.895 | 10.482 | 90.00 | 102.83 | 90.00 | -96226.396 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21 (4) | 9.001 | 8.643 | 10.885 | 90.00 | 102.97 | 90.00 | -495.350 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 8.860 | 8.122 | 10.828 | 90.00 | 103.13 | 90.00 | -497.204 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.028 | 8.706 | 10.935 | 90.00 | 103.86 | 90.00 | -96226.321 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21 (4) | 8.986 | 8.648 | 11.054 | 90.00 | 103.47 | 90.00 | -495.337 eV | 0.59% | 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.