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 (4) | 7.650 | 39.530 | 11.301 | 90.00 | 103.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.488 | 39.547 | 10.965 | 90.00 | 102.83 | 90.00 | -1995.296 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 7.548 | 39.138 | 11.058 | 90.00 | 104.73 | 90.00 | -218972.806 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21 (4) | 7.636 | 39.512 | 11.287 | 90.00 | 103.89 | 90.00 | -1987.181 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.462 | 39.116 | 11.006 | 90.00 | 102.44 | 90.00 | -1995.612 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.564 | 38.153 | 11.031 | 90.00 | 104.83 | 90.00 | -218973.083 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21 (4) | 7.578 | 39.380 | 11.206 | 90.00 | 103.44 | 90.00 | -1987.180 eV | 0.41% | 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.