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) | 6.116 | 7.184 | 21.212 | 90.00 | 95.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.477 | 7.632 | 20.697 | 90.00 | 94.15 | 90.00 | -604.423 eV | 2.53% | Download CIF |
| MACE-OFF | P21/c (14) | 6.289 | 7.238 | 20.559 | 90.00 | 96.87 | 90.00 | -117299.698 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 6.238 | 7.374 | 21.663 | 90.00 | 94.24 | 90.00 | -602.200 eV | 1.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.693 | 7.003 | 22.363 | 90.00 | 94.58 | 90.00 | -604.431 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.424 | 5.752 | 24.186 | 90.00 | 90.51 | 90.00 | -117300.152 kJ/mol | 6.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.523 | 6.251 | 23.961 | 90.00 | 93.57 | 90.00 | -601.619 eV | 5.59% | 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.