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) | 6.920 | 10.257 | 13.017 | 90.00 | 118.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.995 | 10.120 | 13.079 | 90.00 | 119.34 | 90.00 | -573.652 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 6.858 | 9.977 | 12.589 | 90.00 | 116.32 | 90.00 | -72083.963 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 6.923 | 10.265 | 13.026 | 90.00 | 118.16 | 90.00 | -572.346 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.236 | 9.670 | 12.767 | 90.00 | 116.48 | 90.00 | -573.817 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.780 | 10.045 | 12.724 | 90.00 | 117.15 | 90.00 | -72083.943 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.796 | 10.397 | 13.384 | 90.00 | 120.33 | 90.00 | -572.240 eV | 1.20% | 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.