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) | 10.315 | 6.163 | 16.152 | 90.00 | 105.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.303 | 6.212 | 16.300 | 90.00 | 105.79 | 90.00 | -655.967 eV | 0.33% | Download CIF |
| MACE-OFF | P21/c (14) | 10.031 | 5.982 | 15.973 | 90.00 | 104.44 | 90.00 | -72330.945 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 10.314 | 6.169 | 16.167 | 90.00 | 105.45 | 90.00 | -654.274 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.946 | 5.865 | 16.412 | 90.00 | 108.81 | 90.00 | -655.912 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.505 | 5.789 | 15.634 | 90.00 | 105.82 | 90.00 | -72330.813 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.783 | 5.909 | 16.040 | 90.00 | 107.22 | 90.00 | -654.145 eV | 1.72% | 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.