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) | 7.693 | 8.356 | 13.255 | 93.09 | 96.08 | 101.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.744 | 8.316 | 12.788 | 93.86 | 95.65 | 103.91 | -559.745 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 7.642 | 8.263 | 13.073 | 93.29 | 95.77 | 101.62 | -64392.220 kJ/mol | 0.60% | Download CIF |
| UMA Best | P-1 (2) | 7.699 | 8.362 | 13.264 | 93.08 | 96.06 | 101.94 | -556.515 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.707 | 8.702 | 12.478 | 92.99 | 93.78 | 105.69 | -559.691 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.550 | 8.436 | 13.001 | 91.86 | 94.49 | 104.15 | -64392.219 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.594 | 8.597 | 13.148 | 92.09 | 94.57 | 104.28 | -556.473 eV | 1.28% | 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.