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) | 7.202 | 10.957 | 11.219 | 117.19 | 91.42 | 107.25 | - | - | Download CIF |
| MACE | P-1 (2) | 8.157 | 10.002 | 10.756 | 116.74 | 91.15 | 106.34 | -511.880 eV | 4.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.134 | 10.856 | 11.170 | 117.45 | 91.59 | 107.34 | -62909.096 kJ/mol | 0.44% | Download CIF |
| UMA Best | P-1 (2) | 7.229 | 10.969 | 11.246 | 117.26 | 91.42 | 107.18 | -510.199 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.024 | 9.866 | 10.506 | 111.75 | 103.60 | 105.02 | -511.898 eV | 8.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.464 | 10.547 | 10.753 | 111.40 | 105.97 | 103.47 | -62909.058 kJ/mol | 4.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.372 | 10.404 | 10.608 | 113.39 | 105.04 | 103.94 | -510.045 eV | 6.38% | 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.