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) | 9.967 | 15.208 | 7.680 | 90.00 | 101.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.459 | 14.455 | 7.333 | 90.00 | 100.56 | 90.00 | -759.068 eV | 2.45% | Download CIF |
| MACE-OFF | P21/c (14) | 9.870 | 15.090 | 7.543 | 90.00 | 100.73 | 90.00 | -101045.798 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 9.969 | 15.215 | 7.683 | 90.00 | 101.07 | 90.00 | -756.213 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.563 | 14.411 | 7.281 | 90.00 | 100.80 | 90.00 | -759.070 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.872 | 15.217 | 7.485 | 90.00 | 101.20 | 90.00 | -101045.744 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.036 | 15.279 | 7.629 | 90.00 | 101.72 | 90.00 | -756.167 eV | 0.36% | 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.