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) | 8.372 | 9.067 | 10.398 | 101.71 | 104.38 | 117.40 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.351 | 8.836 | 10.174 | 104.89 | 100.39 | 117.40 | -433.756 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 8.223 | 8.762 | 10.154 | 64.55 | 82.66 | 63.82 | -49776.465 kJ/mol | 11.66% | Download CIF |
| UMA | P-1 (2) | 8.329 | 9.032 | 10.347 | 64.38 | 75.36 | 62.74 | -431.834 eV | 11.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.578 | 8.699 | 9.936 | 102.51 | 99.91 | 118.63 | -433.793 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.156 | 8.695 | 10.169 | 65.20 | 82.53 | 64.17 | -49776.460 kJ/mol | 11.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.285 | 8.891 | 10.301 | 65.19 | 82.06 | 63.12 | -431.809 eV | 11.13% | 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.