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) | 8.606 | 10.918 | 11.743 | 68.67 | 83.29 | 89.47 | - | - | Download CIF |
| MACE | P-1 (2) | 8.591 | 10.811 | 11.650 | 110.85 | 96.58 | 90.38 | -695.422 eV | 5.54% | Download CIF |
| MACE-OFF | P-1 (2) | 8.503 | 10.742 | 11.460 | 68.44 | 83.26 | 88.58 | -62588.168 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 8.612 | 10.927 | 11.753 | 68.65 | 83.27 | 89.43 | -692.309 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.046 | 10.511 | 11.381 | 105.01 | 91.50 | 103.44 | -695.266 eV | 7.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.713 | 10.446 | 11.276 | 102.47 | 92.93 | 101.63 | -62587.853 kJ/mol | 6.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.015 | 10.452 | 11.481 | 102.80 | 93.32 | 101.99 | -691.946 eV | 7.12% | 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.