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) | 8.592 | 8.109 | 18.567 | 90.00 | 94.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.216 | 8.653 | 18.026 | 90.00 | 96.06 | 90.00 | -844.510 eV | 2.52% | Download CIF |
| MACE-OFF | P21/c (14) | 8.451 | 7.599 | 17.974 | 90.00 | 93.91 | 90.00 | -93228.283 kJ/mol | 1.87% | Download CIF |
| UMA | P21/c (14) | 8.463 | 7.913 | 18.272 | 90.00 | 93.98 | 90.00 | -840.816 eV | 0.93% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.285 | 9.490 | 15.851 | 90.00 | 94.38 | 90.00 | -844.299 eV | 5.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.453 | 7.424 | 18.530 | 90.00 | 93.71 | 90.00 | -93228.249 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.549 | 8.090 | 18.403 | 90.00 | 94.25 | 90.00 | -840.456 eV | 0.29% | 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.