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) | 28.413 | 4.957 | 25.995 | 90.00 | 91.10 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.257 | 4.826 | 25.071 | 90.00 | 91.09 | 90.00 | -2503.343 eV | 1.53% | Download CIF |
| MACE-OFF | C2/c (15) | 27.953 | 4.917 | 25.659 | 90.00 | 90.19 | 90.00 | -282727.247 kJ/mol | 0.71% | Download CIF |
| UMA Best | C2/c (15) | 28.417 | 4.958 | 25.998 | 90.00 | 91.10 | 90.00 | -2499.199 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.100 | 4.212 | 26.703 | 90.00 | 94.02 | 90.00 | -2503.397 eV | 5.39% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.278 | 4.747 | 26.224 | 90.00 | 90.73 | 90.00 | -282727.087 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.639 | 4.807 | 26.528 | 90.00 | 90.03 | 90.00 | -2498.674 eV | 1.08% | 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.