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) | 10.348 | 10.853 | 17.384 | 102.93 | 93.21 | 103.86 | - | - | Download CIF |
| MACE | P-1 (2) | 9.994 | 10.579 | 16.966 | 101.62 | 90.77 | 110.51 | -1253.373 eV | 2.36% | Download CIF |
| MACE-OFF | P-1 (2) | 10.150 | 10.528 | 17.080 | 101.72 | 94.10 | 103.70 | -147696.972 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 10.352 | 10.855 | 17.383 | 102.93 | 93.20 | 103.86 | -1244.817 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.013 | 10.555 | 16.975 | 101.59 | 90.85 | 110.41 | -1253.366 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.300 | 10.511 | 17.016 | 101.86 | 95.15 | 101.36 | -147696.859 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.503 | 10.648 | 17.358 | 102.83 | 93.60 | 102.13 | -1244.675 eV | 0.79% | 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.