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) | 3.870 | 10.917 | 23.019 | 90.00 | 94.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.653 | 11.310 | 22.283 | 90.00 | 90.15 | 90.00 | -636.450 eV | 2.44% | Download CIF |
| MACE-OFF | P21/c (14) | 3.875 | 10.868 | 22.388 | 90.00 | 96.49 | 90.00 | -84006.909 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 3.908 | 10.986 | 23.096 | 90.00 | 94.26 | 90.00 | -633.429 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.624 | 11.390 | 22.255 | 90.00 | 90.60 | 90.00 | -636.460 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.151 | 10.968 | 20.303 | 90.00 | 97.19 | 90.00 | -84006.951 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.014 | 11.400 | 21.254 | 90.00 | 91.26 | 90.00 | -633.236 eV | 2.90% | 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.