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) | 9.777 | 28.686 | 13.235 | 90.00 | 91.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.709 | 28.789 | 13.171 | 90.00 | 91.18 | 90.00 | -2513.592 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 9.687 | 28.424 | 13.183 | 90.00 | 91.17 | 90.00 | -261195.702 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 9.779 | 28.691 | 13.237 | 90.00 | 91.20 | 90.00 | -2510.375 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.525 | 29.682 | 12.863 | 90.00 | 90.45 | 90.00 | -2513.393 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.496 | 29.031 | 12.832 | 90.00 | 90.22 | 90.00 | -261195.633 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.643 | 29.345 | 13.077 | 90.00 | 90.22 | 90.00 | -2510.052 eV | 0.90% | 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.