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 | P1 (1) | 5.069 | 5.670 | 13.508 | 97.19 | 91.12 | 94.90 | - | - | Download CIF |
| MACE | P1 (1) | 4.961 | 5.551 | 13.417 | 99.35 | 90.07 | 99.66 | -257.330 eV | 1.55% | Download CIF |
| MACE-OFF | P1 (1) | 4.998 | 5.448 | 13.326 | 96.30 | 92.75 | 96.45 | -29553.812 kJ/mol | 1.49% | Download CIF |
| UMA Best | P1 (1) | 5.035 | 5.626 | 13.449 | 97.31 | 91.20 | 95.07 | -256.085 eV | 0.35% | Download CIF |
| GAFF+MACE | P1 (1) | 4.927 | 5.635 | 13.361 | 99.16 | 90.71 | 101.17 | -257.337 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.999 | 5.461 | 13.287 | 96.36 | 93.43 | 97.24 | -29553.815 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P1 (1) | 5.017 | 5.613 | 13.518 | 96.61 | 93.09 | 97.31 | -256.076 eV | 0.81% | 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.