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) | 9.503 | 7.360 | 17.335 | 90.00 | 102.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.367 | 7.074 | 16.935 | 90.00 | 102.24 | 90.00 | -709.585 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 9.359 | 7.190 | 17.060 | 90.00 | 103.39 | 90.00 | -94401.121 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 9.489 | 7.353 | 17.319 | 90.00 | 102.91 | 90.00 | -707.816 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 9.376 | 6.886 | 17.195 | 90.00 | 101.80 | 90.00 | -709.595 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.331 | 7.034 | 17.224 | 90.00 | 102.86 | 90.00 | -94401.143 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 9.380 | 7.041 | 17.707 | 90.00 | 103.42 | 90.00 | -707.800 eV | 1.35% | 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.