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 (4) | 10.443 | 6.740 | 10.583 | 90.00 | 90.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.372 | 6.675 | 10.446 | 90.00 | 90.18 | 90.00 | -516.709 eV | 0.52% | Download CIF |
| MACE-OFF | P21 (4) | 10.348 | 6.665 | 10.439 | 90.00 | 90.61 | 90.00 | -55267.943 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21 (4) | 10.461 | 6.747 | 10.591 | 90.00 | 90.50 | 90.00 | -514.124 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 10.331 | 6.678 | 10.389 | 90.00 | 90.76 | 90.00 | -516.711 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.328 | 6.623 | 10.374 | 90.00 | 92.01 | 90.00 | -55267.939 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 10.552 | 6.697 | 10.613 | 90.00 | 92.75 | 90.00 | -514.072 eV | 0.54% | 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.