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) | 10.996 | 10.814 | 10.099 | 90.00 | 105.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.468 | 10.574 | 9.665 | 90.00 | 104.77 | 90.00 | -789.079 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 10.607 | 10.668 | 9.777 | 90.00 | 105.87 | 90.00 | -93567.554 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 10.955 | 10.823 | 10.032 | 90.00 | 105.16 | 90.00 | -784.559 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.407 | 10.626 | 9.595 | 90.00 | 103.94 | 90.00 | -789.080 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.689 | 10.680 | 9.580 | 90.00 | 104.48 | 90.00 | -93567.553 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.024 | 10.946 | 9.911 | 90.00 | 102.90 | 90.00 | -784.532 eV | 0.77% | 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.