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) | 8.694 | 18.246 | 9.509 | 90.00 | 93.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.314 | 17.301 | 9.586 | 90.00 | 92.78 | 90.00 | -1004.184 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.609 | 17.955 | 9.413 | 90.00 | 93.46 | 90.00 | -111888.030 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 8.694 | 18.171 | 9.520 | 90.00 | 93.28 | 90.00 | -998.417 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.145 | 17.333 | 9.681 | 90.00 | 93.90 | 90.00 | -1004.026 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.497 | 17.675 | 9.394 | 90.00 | 96.75 | 90.00 | -111888.048 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.670 | 18.157 | 9.552 | 90.00 | 98.10 | 90.00 | -998.067 eV | 0.63% | 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.