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) | 18.964 | 20.561 | 15.346 | 90.00 | 110.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.962 | 20.578 | 15.335 | 90.00 | 110.71 | 90.00 | -3883.134 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 18.836 | 20.446 | 15.051 | 90.00 | 110.40 | 90.00 | -455619.222 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 18.967 | 20.565 | 15.348 | 90.00 | 110.67 | 90.00 | -3869.824 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.967 | 20.559 | 15.271 | 90.00 | 111.33 | 90.00 | -3882.733 eV | 0.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.786 | 20.291 | 15.011 | 90.00 | 110.22 | 90.00 | -455619.290 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.107 | 20.396 | 15.515 | 90.00 | 110.88 | 90.00 | -3869.474 eV | 0.46% | 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.