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) | 6.105 | 5.031 | 27.729 | 90.00 | 99.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.086 | 5.007 | 27.609 | 90.00 | 99.36 | 90.00 | -566.418 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 6.028 | 5.046 | 27.206 | 90.00 | 98.85 | 90.00 | -76547.047 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 6.106 | 5.032 | 27.735 | 90.00 | 99.54 | 90.00 | -564.387 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.455 | 5.793 | 26.591 | 90.00 | 91.67 | 90.00 | -566.437 eV | 5.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.343 | 5.789 | 26.230 | 90.00 | 91.16 | 90.00 | -76547.123 kJ/mol | 6.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.396 | 5.939 | 25.828 | 90.00 | 91.25 | 90.00 | -564.351 eV | 6.86% | 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.