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) | 9.500 | 9.882 | 9.940 | 98.04 | 115.16 | 104.09 | - | - | Download CIF |
| MACE | P-1 (2) | 9.502 | 9.853 | 9.917 | 97.89 | 115.12 | 104.31 | -532.257 eV | 0.13% | Download CIF |
| MACE-OFF | P-1 (2) | 9.287 | 9.639 | 9.740 | 97.78 | 115.42 | 103.72 | -56197.999 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 9.506 | 9.886 | 9.950 | 98.02 | 115.19 | 104.07 | -529.834 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.431 | 9.745 | 9.944 | 113.21 | 111.10 | 91.91 | -532.401 eV | 3.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.177 | 9.603 | 9.671 | 95.34 | 116.02 | 103.44 | -56198.002 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.390 | 9.765 | 9.839 | 95.25 | 104.61 | 115.58 | -529.843 eV | 2.86% | 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.