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) | 3.968 | 12.416 | 18.936 | 90.00 | 94.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.972 | 12.132 | 18.782 | 90.00 | 95.90 | 90.00 | -593.090 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 3.975 | 12.607 | 17.878 | 90.00 | 94.17 | 90.00 | -80689.235 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 3.986 | 12.444 | 18.949 | 90.00 | 94.62 | 90.00 | -590.419 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.016 | 12.130 | 18.655 | 90.00 | 96.40 | 90.00 | -593.100 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.968 | 12.636 | 17.885 | 90.00 | 94.25 | 90.00 | -80689.235 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.049 | 12.441 | 19.184 | 90.00 | 94.10 | 90.00 | -590.360 eV | 0.66% | 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.