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) | 11.093 | 6.355 | 20.023 | 90.00 | 94.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.377 | 5.962 | 19.258 | 90.00 | 94.64 | 90.00 | -977.053 eV | 2.14% | Download CIF |
| MACE-OFF | P21/c (14) | 11.031 | 6.150 | 19.891 | 90.00 | 95.97 | 90.00 | -113910.217 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 11.103 | 6.360 | 20.041 | 90.00 | 94.05 | 90.00 | -973.099 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.384 | 5.966 | 19.247 | 90.00 | 94.56 | 90.00 | -977.055 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.913 | 6.419 | 19.031 | 90.00 | 96.44 | 90.00 | -113910.200 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.800 | 6.948 | 18.719 | 90.00 | 96.04 | 90.00 | -973.094 eV | 3.26% | 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.