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) | 28.698 | 6.005 | 28.574 | 90.00 | 92.32 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.411 | 5.847 | 28.359 | 90.00 | 91.64 | 90.00 | -3318.984 eV | 0.79% | Download CIF |
| MACE-OFF | C2/c (15) | 28.682 | 5.920 | 27.114 | 90.00 | 92.29 | 90.00 | -381593.925 kJ/mol | 1.10% | Download CIF |
| UMA Best | C2/c (15) | 28.707 | 6.006 | 28.576 | 90.00 | 92.32 | 90.00 | -3301.754 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.272 | 5.752 | 28.958 | 90.00 | 91.63 | 90.00 | -3318.649 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.525 | 5.723 | 28.034 | 90.00 | 92.29 | 90.00 | -381593.499 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.614 | 5.830 | 29.612 | 90.00 | 91.27 | 90.00 | -3301.020 eV | 1.24% | 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.