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) | 10.156 | 6.506 | 14.455 | 90.00 | 103.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.009 | 5.963 | 14.476 | 90.00 | 102.35 | 90.00 | -629.157 eV | 1.79% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.046 | 6.463 | 14.865 | 90.00 | 104.57 | 90.00 | -91643.226 kJ/mol | 0.84% | Download CIF |
| UMA | P21/c (14) | 10.285 | 6.633 | 14.709 | 90.00 | 103.48 | 90.00 | -626.098 eV | 0.85% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.950 | 5.900 | 14.635 | 90.00 | 101.11 | 90.00 | -629.144 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.881 | 6.399 | 15.270 | 90.00 | 92.36 | 90.00 | -91643.126 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.050 | 6.490 | 15.220 | 90.00 | 93.66 | 90.00 | -625.989 eV | 2.03% | 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.