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) | 7.412 | 14.499 | 13.232 | 90.00 | 114.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.461 | 14.220 | 13.103 | 90.00 | 113.36 | 90.00 | -854.073 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.423 | 14.389 | 12.900 | 90.00 | 118.21 | 90.00 | -113943.994 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 7.416 | 14.413 | 13.245 | 90.00 | 114.26 | 90.00 | -852.565 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.617 | 14.200 | 13.043 | 90.00 | 114.58 | 90.00 | -854.066 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.715 | 14.514 | 12.820 | 90.00 | 122.12 | 90.00 | -113943.984 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.935 | 14.745 | 13.149 | 90.00 | 121.01 | 90.00 | -852.423 eV | 2.20% | 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.