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) | 5.205 | 23.492 | 11.232 | 90.00 | 100.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.203 | 23.398 | 11.229 | 90.00 | 101.17 | 90.00 | -939.546 eV | 0.15% | Download CIF |
| MACE-OFF | P21/c (14) | 5.063 | 23.058 | 10.989 | 90.00 | 100.22 | 90.00 | -93870.626 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 5.206 | 23.505 | 11.233 | 90.00 | 100.37 | 90.00 | -936.423 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.361 | 23.284 | 10.977 | 90.00 | 102.74 | 90.00 | -939.547 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.106 | 23.108 | 10.862 | 90.00 | 100.17 | 90.00 | -93870.565 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.310 | 23.423 | 11.008 | 90.00 | 101.06 | 90.00 | -936.376 eV | 0.78% | 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.