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) | 10.414 | 9.880 | 18.104 | 90.00 | 118.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.266 | 9.608 | 17.360 | 90.00 | 117.28 | 90.00 | -1056.620 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 10.229 | 9.529 | 17.637 | 90.00 | 118.74 | 90.00 | -134858.326 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 10.419 | 9.883 | 18.106 | 90.00 | 118.82 | 90.00 | -1052.278 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.036 | 9.825 | 17.249 | 90.00 | 117.57 | 90.00 | -1056.578 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.773 | 9.920 | 17.437 | 90.00 | 115.90 | 90.00 | -134857.998 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.918 | 10.081 | 17.740 | 90.00 | 116.29 | 90.00 | -1051.798 eV | 1.70% | 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.