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) | 6.948 | 10.503 | 10.486 | 90.00 | 104.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.182 | 10.529 | 10.493 | 90.00 | 106.05 | 90.00 | -515.688 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 6.911 | 10.563 | 10.598 | 90.00 | 104.77 | 90.00 | -74147.746 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 6.957 | 10.511 | 10.489 | 90.00 | 104.87 | 90.00 | -514.292 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.224 | 9.981 | 11.070 | 90.00 | 110.52 | 90.00 | -515.735 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.843 | 10.421 | 10.684 | 90.00 | 104.96 | 90.00 | -74147.738 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.845 | 10.284 | 10.731 | 90.00 | 104.46 | 90.00 | -514.092 eV | 1.02% | 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.