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) | 7.234 | 21.434 | 9.646 | 90.00 | 102.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.351 | 21.253 | 9.532 | 90.00 | 104.19 | 90.00 | -1009.693 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 7.026 | 21.167 | 9.542 | 90.00 | 102.15 | 90.00 | -121652.475 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 7.214 | 21.373 | 9.613 | 90.00 | 102.44 | 90.00 | -1006.696 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.381 | 21.250 | 9.487 | 90.00 | 103.75 | 90.00 | -1009.698 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.067 | 21.465 | 9.385 | 90.00 | 100.30 | 90.00 | -121652.371 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.229 | 21.511 | 9.430 | 90.00 | 100.01 | 90.00 | -1006.644 eV | 0.67% | 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.