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) | 8.481 | 21.573 | 18.718 | 90.00 | 99.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.431 | 21.377 | 18.616 | 90.00 | 98.77 | 90.00 | -2239.098 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 8.509 | 21.250 | 18.377 | 90.00 | 100.21 | 90.00 | -244894.034 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 8.484 | 21.578 | 18.721 | 90.00 | 99.14 | 90.00 | -2232.462 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.315 | 21.539 | 18.479 | 90.00 | 96.24 | 90.00 | -2240.143 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.588 | 21.235 | 18.024 | 90.00 | 99.05 | 90.00 | -244894.059 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.580 | 21.538 | 18.451 | 90.00 | 98.87 | 90.00 | -2232.333 eV | 0.48% | 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.