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) | 9.202 | 9.812 | 15.308 | 103.71 | 90.15 | 103.19 | - | - | Download CIF |
| MACE | P-1 (2) | 8.921 | 9.521 | 14.552 | 102.42 | 91.27 | 103.39 | -889.203 eV | 2.07% | Download CIF |
| MACE-OFF | P-1 (2) | 9.054 | 9.424 | 15.115 | 75.79 | 89.79 | 75.93 | -103726.065 kJ/mol | 6.28% | Download CIF |
| UMA Best | P-1 (2) | 9.126 | 9.678 | 15.203 | 103.63 | 90.06 | 103.53 | -884.442 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.878 | 9.564 | 14.545 | 102.53 | 90.87 | 103.47 | -889.199 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.980 | 9.446 | 15.038 | 75.29 | 89.35 | 75.77 | -103726.108 kJ/mol | 6.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.018 | 9.787 | 15.189 | 76.12 | 89.64 | 77.10 | -884.385 eV | 5.52% | 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.