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) | 14.774 | 19.135 | 15.444 | 90.00 | 90.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.579 | 18.869 | 15.253 | 90.00 | 90.94 | 90.00 | -2987.061 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 14.508 | 18.793 | 15.224 | 90.00 | 90.84 | 90.00 | -300595.538 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 14.775 | 19.136 | 15.445 | 90.00 | 90.90 | 90.00 | -2974.366 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.658 | 19.024 | 15.112 | 90.00 | 91.21 | 90.00 | -2987.058 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.408 | 18.729 | 14.908 | 90.00 | 90.60 | 90.00 | -300595.657 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.777 | 19.151 | 15.177 | 90.00 | 90.91 | 90.00 | -2974.030 eV | 0.31% | 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.