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 (4) | 6.414 | 9.729 | 19.192 | 90.00 | 91.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.275 | 9.416 | 18.433 | 90.00 | 91.93 | 90.00 | -809.865 eV | 1.63% | Download CIF |
| MACE-OFF | P21 (4) | 6.200 | 9.599 | 18.531 | 90.00 | 93.41 | 90.00 | -79448.224 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21 (4) | 6.349 | 9.702 | 19.105 | 90.00 | 91.75 | 90.00 | -807.245 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 5.959 | 10.020 | 17.954 | 90.00 | 95.88 | 90.00 | -810.037 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.111 | 10.081 | 18.124 | 90.00 | 94.07 | 90.00 | -79448.100 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P21 (4) | 6.181 | 10.119 | 18.362 | 90.00 | 93.56 | 90.00 | -807.102 eV | 2.22% | 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.