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) | 7.392 | 9.888 | 12.040 | 90.00 | 117.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.354 | 9.461 | 11.868 | 90.00 | 118.94 | 90.00 | -501.636 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.252 | 9.751 | 12.024 | 90.00 | 117.61 | 90.00 | -64200.770 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 7.401 | 9.914 | 12.067 | 90.00 | 117.73 | 90.00 | -499.327 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.490 | 9.392 | 11.949 | 90.00 | 121.26 | 90.00 | -501.655 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.039 | 9.588 | 12.049 | 90.00 | 114.39 | 90.00 | -64200.773 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.167 | 9.686 | 11.986 | 90.00 | 116.30 | 90.00 | -499.319 eV | 1.05% | 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.