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) | 7.515 | 7.792 | 10.665 | 68.62 | 75.88 | 79.62 | - | - | Download CIF |
| MACE | P-1 (2) | 7.369 | 7.804 | 10.431 | 111.31 | 96.56 | 100.11 | -363.346 eV | 8.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.566 | 7.659 | 10.488 | 70.35 | 73.78 | 79.10 | -56583.171 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 7.554 | 7.839 | 10.696 | 68.58 | 75.68 | 79.76 | -361.509 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.192 | 8.097 | 10.391 | 69.20 | 75.91 | 88.79 | -363.513 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.474 | 7.840 | 10.199 | 70.67 | 75.50 | 82.32 | -56583.139 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.526 | 8.082 | 10.417 | 69.14 | 75.92 | 81.58 | -361.471 eV | 1.27% | 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.