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) | 14.109 | 13.193 | 25.280 | 90.00 | 119.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.028 | 13.166 | 24.886 | 90.00 | 119.89 | 90.00 | -2746.347 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 13.977 | 13.088 | 24.959 | 90.00 | 120.38 | 90.00 | -304196.940 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 14.111 | 13.195 | 25.284 | 90.00 | 119.65 | 90.00 | -2731.823 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.006 | 13.377 | 24.555 | 90.00 | 120.50 | 90.00 | -2746.562 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.854 | 13.278 | 24.607 | 90.00 | 121.31 | 90.00 | -304197.056 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.081 | 13.104 | 25.098 | 90.00 | 119.63 | 90.00 | -2731.522 eV | 0.27% | 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.