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) | 9.931 | 10.418 | 10.524 | 100.44 | 93.30 | 117.19 | - | - | Download CIF |
| MACE | P-1 (2) | 9.788 | 10.313 | 10.573 | 99.59 | 93.62 | 116.78 | -616.511 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 9.472 | 10.229 | 10.437 | 100.70 | 93.45 | 116.53 | -69739.959 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 9.935 | 10.422 | 10.537 | 100.41 | 93.30 | 117.19 | -615.991 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.447 | 10.433 | 10.554 | 98.20 | 93.63 | 116.37 | -616.532 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.392 | 10.380 | 10.449 | 75.51 | 85.97 | 63.33 | -69739.922 kJ/mol | 9.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.627 | 10.563 | 10.652 | 74.68 | 85.13 | 63.18 | -615.983 eV | 9.09% | 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.