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) | 6.843 | 21.710 | 7.269 | 90.00 | 93.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.633 | 21.876 | 7.373 | 90.00 | 93.62 | 90.00 | -708.818 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 6.487 | 21.849 | 7.373 | 90.00 | 90.88 | 90.00 | -99068.412 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 6.876 | 21.877 | 7.333 | 90.00 | 93.07 | 90.00 | -707.029 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.568 | 21.946 | 7.394 | 90.00 | 92.80 | 90.00 | -708.814 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.565 | 21.739 | 7.353 | 90.00 | 91.11 | 90.00 | -99068.396 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.901 | 21.760 | 7.374 | 90.00 | 91.41 | 90.00 | -706.953 eV | 0.57% | 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.