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 | C2/c (15) | 34.699 | 6.266 | 21.524 | 90.00 | 113.21 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.782 | 6.268 | 21.277 | 90.00 | 112.11 | 90.00 | -2587.293 eV | 1.22% | Download CIF |
| MACE-OFF | C2/c (15) | 33.810 | 6.181 | 20.944 | 90.00 | 111.62 | 90.00 | -335408.936 kJ/mol | 1.25% | Download CIF |
| UMA Best | C2/c (15) | 34.701 | 6.267 | 21.530 | 90.00 | 113.20 | 90.00 | -2577.058 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.800 | 6.164 | 22.111 | 90.00 | 117.71 | 90.00 | -2587.595 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 33.361 | 6.234 | 20.819 | 90.00 | 112.70 | 90.00 | -335409.352 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 33.884 | 6.264 | 21.664 | 90.00 | 113.95 | 90.00 | -2576.590 eV | 0.58% | 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.