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) | 13.009 | 7.209 | 17.002 | 90.00 | 101.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.787 | 7.217 | 17.006 | 90.00 | 102.25 | 90.00 | -1078.823 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 12.961 | 7.120 | 16.560 | 90.00 | 101.26 | 90.00 | -134559.113 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 13.019 | 7.215 | 17.016 | 90.00 | 101.32 | 90.00 | -1074.967 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.703 | 7.207 | 17.191 | 90.00 | 102.43 | 90.00 | -1078.831 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.968 | 7.099 | 16.569 | 90.00 | 101.32 | 90.00 | -134559.112 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.055 | 7.191 | 17.101 | 90.00 | 101.04 | 90.00 | -1074.960 eV | 0.22% | 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.