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 | Pccn (56) | 22.182 | 22.337 | 14.877 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 21.823 | 22.278 | 14.711 | 90.00 | 90.00 | 90.00 | -5179.078 eV | 0.50% | Download CIF |
| MACE-OFF | Pccn (56) | 21.758 | 22.070 | 14.872 | 90.00 | 90.00 | 90.00 | -582070.699 kJ/mol | 0.52% | Download CIF |
| UMA Best | Pccn (56) | 22.183 | 22.339 | 14.878 | 90.00 | 90.00 | 90.00 | -5153.999 eV | 0.00% | Download CIF |
| GAFF+MACE | Pccn (56) | 21.787 | 21.931 | 14.856 | 90.00 | 90.00 | 90.00 | -5179.029 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 21.826 | 21.880 | 14.891 | 90.00 | 90.00 | 90.00 | -582070.408 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | Pccn (56) | 22.019 | 22.513 | 14.892 | 90.00 | 90.00 | 90.00 | -5153.409 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.