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 | C2/c (15) | 15.469 | 6.037 | 28.791 | 90.00 | 102.41 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.638 | 6.185 | 27.597 | 90.00 | 99.84 | 90.00 | -1784.620 eV | 2.23% | Download CIF |
| MACE-OFF | C2/c (15) | 14.998 | 5.985 | 28.840 | 90.00 | 102.75 | 90.00 | -187528.665 kJ/mol | 0.71% | Download CIF |
| UMA Best | C2/c (15) | 15.471 | 6.039 | 28.798 | 90.00 | 102.40 | 90.00 | -1782.714 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.401 | 6.205 | 28.288 | 90.00 | 101.80 | 90.00 | -1784.508 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.627 | 6.079 | 29.167 | 90.00 | 102.22 | 90.00 | -187528.544 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.123 | 6.096 | 29.806 | 90.00 | 103.81 | 90.00 | -1782.451 eV | 1.25% | 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.