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) | 7.910 | 9.666 | 19.096 | 82.95 | 85.53 | 73.90 | - | - | Download CIF |
| MACE | P-1 (2) | 7.905 | 9.644 | 19.093 | 82.92 | 85.41 | 73.91 | -967.464 eV | 0.07% | Download CIF |
| MACE-OFF | P-1 (2) | 7.905 | 9.356 | 18.461 | 83.91 | 85.32 | 73.69 | -107563.840 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 7.919 | 9.671 | 19.113 | 82.95 | 85.52 | 73.89 | -964.836 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.883 | 9.584 | 19.068 | 83.24 | 85.77 | 74.35 | -967.441 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.892 | 9.358 | 18.551 | 84.08 | 85.63 | 73.74 | -107563.779 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.905 | 9.697 | 19.197 | 82.92 | 85.56 | 73.99 | -964.819 eV | 0.17% | 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.