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) | 8.560 | 8.580 | 12.193 | 74.20 | 73.11 | 80.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.377 | 8.441 | 11.414 | 73.46 | 76.42 | 78.01 | -567.139 eV | 2.26% | Download CIF |
| MACE-OFF | P-1 (2) | 8.238 | 8.363 | 11.997 | 73.48 | 74.28 | 81.75 | -58130.022 kJ/mol | 1.65% | Download CIF |
| UMA Best | P-1 (2) | 8.559 | 8.583 | 12.201 | 74.23 | 73.12 | 80.13 | -564.780 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.483 | 8.794 | 11.169 | 73.10 | 74.87 | 74.91 | -567.185 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.381 | 8.384 | 11.536 | 76.59 | 71.86 | 82.25 | -58130.119 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.930 | 10.515 | 11.026 | 100.87 | 105.83 | 100.29 | -564.522 eV | 13.95% | 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.