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 | P21/c (14) | 8.473 | 21.717 | 9.018 | 90.00 | 116.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.075 | 21.658 | 8.995 | 90.00 | 118.91 | 90.00 | -983.708 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 7.084 | 21.277 | 8.306 | 90.00 | 115.65 | 90.00 | -115076.902 kJ/mol | 4.48% | Download CIF |
| UMA Best | P21/c (14) | 8.403 | 21.724 | 8.891 | 90.00 | 116.38 | 90.00 | -978.973 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.058 | 21.569 | 9.062 | 90.00 | 118.63 | 90.00 | -983.719 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.247 | 21.143 | 8.677 | 90.00 | 116.46 | 90.00 | -116202.588 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.377 | 21.514 | 8.899 | 90.00 | 116.06 | 90.00 | -978.912 eV | 0.62% | 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.