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) | 10.693 | 12.549 | 10.792 | 90.00 | 100.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.855 | 12.452 | 10.608 | 90.00 | 104.47 | 90.00 | -903.693 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 10.560 | 12.549 | 10.601 | 90.00 | 99.22 | 90.00 | -131767.614 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 10.728 | 12.591 | 10.832 | 90.00 | 100.20 | 90.00 | -898.791 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.868 | 12.505 | 10.481 | 90.00 | 104.23 | 90.00 | -903.701 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.396 | 12.682 | 10.503 | 90.00 | 98.28 | 90.00 | -131767.590 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.495 | 13.113 | 10.555 | 90.00 | 98.74 | 90.00 | -898.568 eV | 1.56% | 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.