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) | 8.884 | 6.436 | 30.701 | 90.00 | 102.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.414 | 6.426 | 29.764 | 90.00 | 103.80 | 90.00 | -1082.442 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 8.461 | 6.323 | 30.286 | 90.00 | 103.44 | 90.00 | -132658.174 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 8.756 | 6.385 | 30.444 | 90.00 | 103.54 | 90.00 | -1077.691 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.973 | 6.870 | 29.056 | 90.00 | 90.79 | 90.00 | -1082.137 eV | 4.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.950 | 6.531 | 30.118 | 90.00 | 94.26 | 90.00 | -132658.181 kJ/mol | 3.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.798 | 7.337 | 29.168 | 90.00 | 90.35 | 90.00 | -1077.329 eV | 6.37% | 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.