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 | P-1 (2) | 8.507 | 9.398 | 11.315 | 103.32 | 97.32 | 90.34 | - | - | Download CIF |
| MACE | P-1 (2) | 8.094 | 9.459 | 11.440 | 103.76 | 97.92 | 90.50 | -612.355 eV | 1.21% | Download CIF |
| MACE-OFF | P-1 (2) | 7.725 | 9.544 | 11.341 | 101.28 | 97.51 | 92.06 | -63433.879 kJ/mol | 2.19% | Download CIF |
| UMA Best | P-1 (2) | 8.500 | 9.397 | 11.320 | 103.38 | 97.29 | 90.30 | -609.895 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.808 | 9.646 | 11.560 | 101.43 | 99.06 | 90.60 | -612.351 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.583 | 9.691 | 11.463 | 100.65 | 98.24 | 91.94 | -63433.851 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.918 | 9.697 | 11.487 | 100.64 | 98.29 | 92.12 | -609.858 eV | 2.44% | 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.