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) | 12.413 | 5.744 | 15.597 | 90.00 | 97.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.089 | 5.644 | 15.944 | 90.00 | 98.21 | 90.00 | -761.890 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 12.639 | 5.498 | 15.228 | 90.00 | 98.77 | 90.00 | -91116.348 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 12.413 | 5.746 | 15.600 | 90.00 | 97.68 | 90.00 | -758.518 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.423 | 5.731 | 16.721 | 90.00 | 96.18 | 90.00 | -761.910 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.640 | 5.472 | 15.287 | 90.00 | 98.88 | 90.00 | -91116.351 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.823 | 5.814 | 16.523 | 90.00 | 95.82 | 90.00 | -758.490 eV | 2.16% | 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.