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) | 29.074 | 4.964 | 18.678 | 90.00 | 99.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 29.135 | 4.616 | 19.124 | 90.00 | 102.27 | 90.00 | -1810.300 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 28.682 | 4.984 | 17.656 | 90.00 | 98.51 | 90.00 | -219249.578 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 29.093 | 4.965 | 18.701 | 90.00 | 99.19 | 90.00 | -1805.552 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 29.642 | 4.461 | 19.750 | 90.00 | 104.40 | 90.00 | -1809.960 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 29.716 | 4.275 | 19.799 | 90.00 | 104.36 | 90.00 | -219248.741 kJ/mol | 4.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 29.828 | 4.552 | 20.132 | 90.00 | 103.90 | 90.00 | -1804.575 eV | 3.55% | 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.