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) | 6.718 | 12.270 | 13.273 | 64.19 | 81.76 | 89.25 | - | - | Download CIF |
| MACE | P-1 (2) | 6.432 | 11.804 | 12.926 | 62.94 | 81.78 | 88.58 | -668.115 eV | 1.96% | Download CIF |
| MACE-OFF | P-1 (2) | 6.641 | 11.927 | 12.846 | 63.85 | 81.74 | 88.56 | -82827.097 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 6.720 | 12.273 | 13.276 | 64.19 | 81.76 | 89.25 | -662.583 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.395 | 11.907 | 12.832 | 117.14 | 96.20 | 92.13 | -668.111 eV | 8.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.562 | 11.969 | 12.731 | 63.69 | 81.91 | 87.34 | -82827.093 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.554 | 12.217 | 13.005 | 64.11 | 82.22 | 87.81 | -662.507 eV | 1.00% | 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.