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) | 11.706 | 10.411 | 10.978 | 90.00 | 115.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.476 | 10.266 | 10.779 | 90.00 | 115.87 | 90.00 | -854.986 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 11.128 | 10.138 | 10.818 | 90.00 | 115.53 | 90.00 | -91091.572 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 11.609 | 10.339 | 10.874 | 90.00 | 115.78 | 90.00 | -850.178 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.297 | 10.220 | 10.857 | 90.00 | 115.80 | 90.00 | -854.984 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.206 | 10.075 | 10.945 | 90.00 | 115.87 | 90.00 | -91091.579 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.532 | 10.289 | 11.120 | 90.00 | 116.73 | 90.00 | -850.065 eV | 0.75% | 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.