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) | 8.256 | 6.013 | 38.196 | 90.00 | 93.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.307 | 6.067 | 36.505 | 90.00 | 93.60 | 90.00 | -1278.099 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 8.053 | 5.924 | 37.472 | 90.00 | 93.05 | 90.00 | -141064.302 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 8.258 | 6.014 | 38.208 | 90.00 | 93.36 | 90.00 | -1271.469 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.250 | 6.141 | 36.541 | 90.00 | 93.96 | 90.00 | -1278.112 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.858 | 6.010 | 37.620 | 90.00 | 95.18 | 90.00 | -141064.244 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.088 | 6.096 | 37.952 | 90.00 | 94.94 | 90.00 | -1271.253 eV | 0.82% | 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.