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 | C2/c (15) | 24.611 | 10.939 | 16.775 | 90.00 | 123.88 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.464 | 10.464 | 16.479 | 90.00 | 125.20 | 90.00 | -2463.661 eV | 1.24% | Download CIF |
| MACE-OFF | C2/c (15) | 23.911 | 10.584 | 16.391 | 90.00 | 123.51 | 90.00 | -238386.443 kJ/mol | 1.43% | Download CIF |
| UMA Best | C2/c (15) | 24.493 | 10.800 | 16.755 | 90.00 | 123.85 | 90.00 | -2455.069 eV | 0.31% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.427 | 10.571 | 16.311 | 90.00 | 126.15 | 90.00 | -2462.690 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.659 | 10.504 | 16.523 | 90.00 | 127.80 | 90.00 | -238385.661 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.943 | 10.720 | 16.623 | 90.00 | 127.60 | 90.00 | -2454.029 eV | 1.05% | 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.