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) | 7.633 | 9.993 | 10.691 | 65.52 | 79.86 | 81.18 | - | - | Download CIF |
| MACE | P-1 (2) | 7.414 | 9.443 | 10.475 | 65.16 | 79.22 | 83.54 | -480.871 eV | 2.04% | Download CIF |
| MACE-OFF | P-1 (2) | 7.249 | 9.968 | 10.619 | 65.29 | 79.75 | 84.31 | -50927.577 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 7.634 | 10.003 | 10.698 | 65.52 | 79.87 | 81.20 | -479.893 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.100 | 9.412 | 11.112 | 101.29 | 108.04 | 109.50 | -480.833 eV | 11.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.187 | 9.612 | 11.163 | 66.65 | 74.08 | 73.16 | -50927.325 kJ/mol | 3.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.403 | 9.702 | 11.169 | 67.23 | 74.85 | 72.33 | -479.688 eV | 3.18% | 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.