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) | 21.617 | 15.367 | 8.062 | 90.00 | 92.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.981 | 14.871 | 8.116 | 90.00 | 93.29 | 90.00 | -1799.117 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 21.125 | 15.010 | 7.754 | 90.00 | 93.13 | 90.00 | -185388.203 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 21.706 | 15.268 | 7.983 | 90.00 | 92.19 | 90.00 | -1790.181 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.980 | 14.870 | 8.097 | 90.00 | 92.51 | 90.00 | -1799.100 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.923 | 15.054 | 7.716 | 90.00 | 90.21 | 90.00 | -185388.307 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.372 | 15.245 | 7.920 | 90.00 | 90.62 | 90.00 | -1790.547 eV | 0.77% | 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.