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 | P-1 (2) | 5.993 | 10.222 | 10.853 | 95.69 | 101.19 | 103.56 | - | - | Download CIF |
| MACE | P-1 (2) | 5.908 | 9.910 | 10.944 | 89.82 | 77.92 | 76.46 | -424.672 eV | 6.09% | Download CIF |
| MACE-OFF | P-1 (2) | 5.896 | 10.046 | 10.478 | 96.04 | 99.00 | 103.20 | -53609.684 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 5.997 | 10.230 | 10.858 | 95.70 | 101.17 | 103.53 | -423.447 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.870 | 10.097 | 10.924 | 87.30 | 78.34 | 75.34 | -424.686 eV | 6.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.944 | 10.173 | 10.326 | 92.16 | 105.55 | 97.87 | -53609.688 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.047 | 10.492 | 10.574 | 91.30 | 106.08 | 99.64 | -423.387 eV | 2.24% | 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.