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) | 9.181 | 10.862 | 11.604 | 99.11 | 110.36 | 104.36 | - | - | Download CIF |
| MACE | P-1 (2) | 9.016 | 10.626 | 11.494 | 98.76 | 111.92 | 102.43 | -680.003 eV | 1.18% | Download CIF |
| MACE-OFF | P-1 (2) | 8.927 | 10.575 | 11.312 | 97.80 | 110.89 | 104.26 | -71732.007 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 9.161 | 10.838 | 11.571 | 99.01 | 110.40 | 104.35 | -677.566 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.005 | 10.537 | 11.553 | 73.12 | 67.11 | 78.27 | -680.020 eV | 9.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.921 | 10.569 | 11.277 | 96.21 | 110.33 | 105.40 | -71731.989 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.136 | 10.756 | 11.498 | 96.95 | 110.03 | 105.20 | -677.538 eV | 0.71% | 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.