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) | 10.467 | 8.802 | 19.232 | 90.00 | 110.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.255 | 8.578 | 19.175 | 90.00 | 113.10 | 90.00 | -1104.402 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 10.270 | 8.400 | 19.204 | 90.00 | 111.55 | 90.00 | -118834.966 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 10.423 | 8.631 | 19.158 | 90.00 | 110.43 | 90.00 | -1099.620 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.378 | 8.580 | 19.179 | 90.00 | 114.30 | 90.00 | -1104.460 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.935 | 8.622 | 19.412 | 90.00 | 110.26 | 90.00 | -118834.827 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.993 | 8.905 | 19.364 | 90.00 | 109.64 | 90.00 | -1099.347 eV | 1.14% | 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.