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) | 5.391 | 9.633 | 10.258 | 73.52 | 87.83 | 82.89 | - | - | Download CIF |
| MACE | P-1 (2) | 5.364 | 9.497 | 10.210 | 71.98 | 88.01 | 84.37 | -358.673 eV | 0.70% | Download CIF |
| MACE-OFF | P-1 (2) | 5.499 | 9.470 | 9.783 | 75.23 | 88.43 | 84.74 | -39463.225 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 5.402 | 9.652 | 10.277 | 73.47 | 87.79 | 82.90 | -356.962 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.440 | 9.183 | 10.467 | 71.24 | 86.93 | 83.28 | -358.688 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.647 | 9.008 | 9.849 | 73.92 | 87.73 | 83.56 | -39463.259 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.352 | 9.589 | 10.488 | 72.85 | 87.62 | 82.31 | -356.953 eV | 0.70% | 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.