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) | 3.938 | 18.130 | 12.206 | 90.00 | 106.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.943 | 17.543 | 12.212 | 90.00 | 106.56 | 90.00 | -586.406 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 3.865 | 17.591 | 12.085 | 90.00 | 107.17 | 90.00 | -73963.270 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 3.956 | 18.171 | 12.249 | 90.00 | 106.93 | 90.00 | -585.645 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.157 | 16.817 | 12.176 | 90.00 | 106.37 | 90.00 | -586.229 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.942 | 16.974 | 12.284 | 90.00 | 106.96 | 90.00 | -73963.229 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.042 | 17.367 | 12.457 | 90.00 | 105.75 | 90.00 | -585.500 eV | 1.59% | 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.