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) | 9.804 | 10.648 | 11.157 | 66.96 | 70.11 | 65.97 | - | - | Download CIF |
| MACE | P-1 (2) | 9.697 | 10.514 | 11.224 | 70.18 | 70.34 | 64.07 | -628.347 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 9.591 | 10.384 | 10.684 | 66.66 | 70.88 | 66.58 | -72690.962 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 9.785 | 10.608 | 11.111 | 66.98 | 70.11 | 66.00 | -626.641 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.729 | 9.933 | 11.513 | 72.50 | 71.12 | 65.13 | -628.377 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.576 | 10.377 | 10.586 | 66.52 | 71.30 | 67.23 | -72690.969 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.852 | 10.343 | 11.122 | 66.72 | 70.60 | 66.20 | -626.608 eV | 0.70% | 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.