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) | 5.601 | 7.780 | 29.700 | 90.00 | 94.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.656 | 7.699 | 28.744 | 90.00 | 96.29 | 90.00 | -915.355 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 5.643 | 7.654 | 28.410 | 90.00 | 95.59 | 90.00 | -99664.196 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 5.586 | 7.797 | 29.538 | 90.00 | 94.11 | 90.00 | -912.075 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.464 | 7.831 | 29.280 | 90.00 | 98.20 | 90.00 | -915.223 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.375 | 7.901 | 29.226 | 90.00 | 97.28 | 90.00 | -99664.156 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.427 | 8.018 | 29.750 | 90.00 | 96.93 | 90.00 | -911.886 eV | 1.27% | 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.