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 | P-1 (2) | 10.052 | 10.224 | 10.263 | 105.38 | 97.99 | 117.64 | - | - | Download CIF |
| MACE | P-1 (2) | 9.911 | 9.923 | 9.973 | 97.91 | 103.32 | 117.82 | -555.930 eV | 2.40% | Download CIF |
| MACE-OFF Best | P-1 (2) | 9.893 | 10.125 | 10.131 | 106.40 | 97.74 | 117.85 | -66414.384 kJ/mol | 0.78% | Download CIF |
| UMA | P-1 (2) | 10.007 | 10.182 | 10.206 | 105.50 | 118.19 | 97.50 | -553.928 eV | 3.98% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.679 | 9.812 | 10.118 | 102.68 | 96.86 | 117.05 | -555.955 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.735 | 9.838 | 10.559 | 107.92 | 98.64 | 116.13 | -66414.394 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.997 | 10.193 | 10.203 | 105.59 | 118.12 | 97.51 | -553.928 eV | 3.99% | 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.