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) | 10.869 | 6.054 | 9.766 | 90.00 | 100.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.623 | 5.900 | 9.528 | 90.00 | 100.88 | 90.00 | -433.729 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 10.812 | 6.007 | 9.375 | 90.00 | 99.97 | 90.00 | -61401.632 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 10.899 | 6.050 | 9.741 | 90.00 | 100.27 | 90.00 | -431.475 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.982 | 5.883 | 9.464 | 90.00 | 100.74 | 90.00 | -433.645 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.358 | 6.120 | 9.086 | 90.00 | 98.39 | 90.00 | -61401.518 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.781 | 6.183 | 9.396 | 90.00 | 100.03 | 90.00 | -431.288 eV | 2.42% | 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.