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) | 14.081 | 7.968 | 21.189 | 90.00 | 128.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.094 | 7.974 | 21.199 | 90.00 | 128.99 | 90.00 | -1275.758 eV | 0.04% | Download CIF |
| MACE-OFF | P21/c (14) | 13.683 | 7.787 | 20.905 | 90.00 | 128.84 | 90.00 | -108703.072 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 14.084 | 7.970 | 21.200 | 90.00 | 128.99 | 90.00 | -1272.875 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.197 | 8.004 | 20.955 | 90.00 | 128.48 | 90.00 | -1275.730 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.473 | 7.952 | 20.610 | 90.00 | 127.44 | 90.00 | -108702.846 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.751 | 8.122 | 20.787 | 90.00 | 127.56 | 90.00 | -1272.657 eV | 1.16% | 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.