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 | P21/c (14) | 7.039 | 24.783 | 14.108 | 90.00 | 109.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.018 | 24.534 | 14.043 | 90.00 | 109.45 | 90.00 | -1585.604 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 6.900 | 24.019 | 13.940 | 90.00 | 108.75 | 90.00 | -196903.698 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 7.039 | 24.786 | 14.112 | 90.00 | 109.13 | 90.00 | -1580.086 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.071 | 24.154 | 14.076 | 90.00 | 110.42 | 90.00 | -1585.648 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.927 | 23.908 | 13.936 | 90.00 | 108.99 | 90.00 | -196903.649 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.055 | 24.563 | 14.090 | 90.00 | 108.72 | 90.00 | -1579.925 eV | 0.25% | 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.