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) | 11.182 | 11.364 | 11.649 | 92.66 | 118.19 | 109.08 | - | - | Download CIF |
| MACE | P-1 (2) | 10.817 | 11.059 | 11.261 | 70.31 | 64.92 | 73.64 | -804.206 eV | 11.83% | Download CIF |
| MACE-OFF | P-1 (2) | 10.317 | 11.121 | 11.281 | 70.11 | 63.86 | 72.75 | -82773.594 kJ/mol | 12.65% | Download CIF |
| UMA Best | P-1 (2) | 11.183 | 11.368 | 11.650 | 92.64 | 118.19 | 109.06 | -799.381 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.634 | 11.155 | 11.411 | 70.25 | 63.93 | 73.12 | -804.070 eV | 11.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.262 | 11.178 | 11.415 | 69.83 | 64.13 | 73.11 | -82773.560 kJ/mol | 12.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.634 | 11.327 | 11.681 | 69.48 | 63.18 | 72.37 | -799.386 eV | 11.56% | 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.