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) | 5.944 | 11.285 | 18.142 | 76.53 | 88.03 | 81.96 | - | - | Download CIF |
| MACE | P-1 (2) | 5.829 | 11.052 | 17.883 | 75.67 | 86.74 | 80.92 | -791.104 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 5.892 | 10.951 | 17.707 | 77.80 | 86.66 | 82.28 | -84132.967 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 5.948 | 11.294 | 18.159 | 76.53 | 88.01 | 81.95 | -787.782 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.831 | 10.995 | 17.952 | 75.56 | 84.38 | 81.73 | -791.128 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.854 | 10.932 | 17.857 | 76.54 | 84.18 | 83.18 | -84133.001 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.961 | 11.225 | 18.322 | 75.36 | 84.14 | 82.49 | -787.771 eV | 0.82% | 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.