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) | 10.500 | 5.300 | 10.015 | 90.00 | 116.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.696 | 6.370 | 10.767 | 90.00 | 108.91 | 90.00 | -307.781 eV | 8.15% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.327 | 5.155 | 9.966 | 90.00 | 117.68 | 90.00 | -58640.225 kJ/mol | 0.95% | Download CIF |
| UMA | P21/c (14) | 10.609 | 5.439 | 10.379 | 90.00 | 117.54 | 90.00 | -309.193 eV | 1.34% | Download CIF |
| GAFF+MACE | P21 (4) | 8.691 | 6.366 | 10.775 | 90.00 | 108.87 | 90.00 | -307.781 eV | 8.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.302 | 4.323 | 11.137 | 90.00 | 111.81 | 90.00 | -58640.023 kJ/mol | 5.66% | Download CIF |
| GAFF+UMA | P21 (4) | 10.495 | 4.752 | 11.539 | 90.00 | 113.44 | 90.00 | -309.136 eV | 4.52% | 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.