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) | 6.636 | 11.384 | 13.022 | 99.64 | 103.61 | 92.44 | - | - | Download CIF |
| MACE | P-1 (2) | 6.565 | 11.241 | 12.834 | 97.34 | 103.22 | 93.13 | -635.628 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 6.511 | 11.082 | 12.705 | 100.48 | 103.17 | 90.98 | -70252.544 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 6.640 | 11.337 | 12.965 | 99.65 | 103.61 | 92.14 | -633.912 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.768 | 12.055 | 12.076 | 87.51 | 80.28 | 75.78 | -635.444 eV | 7.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.856 | 11.641 | 12.016 | 86.59 | 73.43 | 81.86 | -70251.306 kJ/mol | 7.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.030 | 11.814 | 12.264 | 87.51 | 73.92 | 81.07 | -633.331 eV | 7.51% | 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.