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) | 10.167 | 13.505 | 15.209 | 90.00 | 131.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.153 | 12.914 | 15.296 | 90.00 | 130.42 | 90.00 | -1090.579 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.104 | 13.419 | 15.124 | 90.00 | 131.77 | 90.00 | -148937.072 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21/c (14) | 10.182 | 13.616 | 15.260 | 90.00 | 131.56 | 90.00 | -1085.452 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.148 | 12.923 | 15.144 | 90.00 | 130.00 | 90.00 | -1090.585 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.040 | 13.631 | 14.648 | 90.00 | 131.36 | 90.00 | -148937.073 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.186 | 14.128 | 14.728 | 90.00 | 130.58 | 90.00 | -1085.298 eV | 1.44% | 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.