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) | 10.054 | 11.932 | 14.177 | 99.36 | 100.40 | 90.29 | - | - | Download CIF |
| MACE | P-1 (2) | 9.840 | 11.559 | 14.071 | 99.39 | 100.44 | 90.05 | -1085.047 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 9.877 | 11.878 | 13.706 | 101.59 | 100.40 | 90.37 | -106599.420 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 9.965 | 11.838 | 13.965 | 100.31 | 100.39 | 90.26 | -1081.024 eV | 0.62% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.827 | 11.710 | 13.911 | 100.88 | 100.97 | 90.73 | -1085.010 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.735 | 11.977 | 13.621 | 104.54 | 100.71 | 91.43 | -106599.521 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.966 | 11.986 | 13.921 | 103.39 | 100.90 | 90.53 | -1080.905 eV | 0.96% | 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.