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) | 10.857 | 7.105 | 19.433 | 90.00 | 107.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.042 | 7.113 | 18.357 | 90.00 | 109.52 | 90.00 | -934.279 eV | 1.39% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.865 | 7.190 | 19.103 | 90.00 | 108.49 | 90.00 | -166641.385 kJ/mol | 0.56% | Download CIF |
| UMA | P21/c (14) | 11.151 | 7.074 | 19.738 | 90.00 | 107.31 | 90.00 | -934.672 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.945 | 7.147 | 18.389 | 90.00 | 109.15 | 90.00 | -934.253 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.724 | 7.283 | 19.120 | 90.00 | 108.09 | 90.00 | -166641.154 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.123 | 7.103 | 19.718 | 90.00 | 107.28 | 90.00 | -934.646 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.