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) | 12.467 | 15.301 | 19.319 | 90.00 | 129.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.139 | 15.363 | 18.490 | 90.00 | 127.99 | 90.00 | -1984.397 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 12.300 | 15.042 | 18.869 | 90.00 | 129.59 | 90.00 | -212839.405 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 12.469 | 15.303 | 19.321 | 90.00 | 129.57 | 90.00 | -1977.580 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.481 | 15.493 | 18.697 | 90.00 | 129.69 | 90.00 | -1983.798 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.445 | 15.251 | 18.701 | 90.00 | 129.69 | 90.00 | -212839.205 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.393 | 15.082 | 19.299 | 90.00 | 128.70 | 90.00 | -1977.322 eV | 0.44% | 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.