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) | 10.040 | 9.762 | 26.463 | 90.00 | 93.80 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.040 | 9.762 | 26.463 | 90.00 | 93.80 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.779 | 9.442 | 26.212 | 90.00 | 93.60 | 90.00 | -166592.076 kJ/mol | 1.16% | Download CIF |
| UMA | P21/c (14) | 10.002 | 9.641 | 26.315 | 90.00 | 93.74 | 90.00 | -1678.253 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.193 | 9.417 | 26.074 | 90.00 | 97.43 | 90.00 | -1677.668 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.127 | 9.290 | 25.625 | 90.00 | 97.16 | 90.00 | -166591.771 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.171 | 9.489 | 26.045 | 90.00 | 97.09 | 90.00 | -1677.973 eV | 1.25% | 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.