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) | 9.987 | 8.967 | 15.556 | 90.00 | 111.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.118 | 8.955 | 15.076 | 90.00 | 110.84 | 90.00 | -870.238 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 9.801 | 8.632 | 15.438 | 90.00 | 113.00 | 90.00 | -109489.633 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 9.964 | 8.898 | 15.458 | 90.00 | 112.14 | 90.00 | -868.683 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.666 | 8.405 | 14.608 | 90.00 | 101.51 | 90.00 | -870.605 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.452 | 7.880 | 15.248 | 90.00 | 105.24 | 90.00 | -109489.548 kJ/mol | 3.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.500 | 8.223 | 15.275 | 90.00 | 104.62 | 90.00 | -868.484 eV | 3.17% | 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.