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) | 10.951 | 7.053 | 20.501 | 90.00 | 117.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.735 | 7.125 | 20.917 | 90.00 | 119.79 | 90.00 | -935.268 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 10.972 | 5.768 | 20.748 | 90.00 | 117.77 | 90.00 | -105052.949 kJ/mol | 3.29% | Download CIF |
| UMA | P21/c (14) | 11.051 | 6.944 | 21.699 | 90.00 | 119.70 | 90.00 | -928.761 eV | 1.59% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 10.756 | 7.130 | 20.755 | 90.00 | 119.33 | 90.00 | -935.276 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.575 | 6.887 | 20.776 | 90.00 | 123.31 | 90.00 | -106119.497 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.119 | 6.980 | 21.434 | 90.00 | 119.52 | 90.00 | -928.734 eV | 1.37% | 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.