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) | 16.494 | 8.927 | 20.493 | 90.00 | 123.44 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 16.494 | 8.927 | 20.493 | 90.00 | 123.44 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 16.510 | 8.575 | 20.057 | 90.00 | 123.17 | 90.00 | -190664.249 kJ/mol | 1.05% | Download CIF |
| UMA | P21/c (14) | 16.499 | 8.928 | 20.499 | 90.00 | 123.43 | 90.00 | -1617.294 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.934 | 8.442 | 21.301 | 90.00 | 125.93 | 90.00 | -1622.285 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.987 | 8.180 | 20.780 | 90.00 | 124.97 | 90.00 | -190664.172 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.937 | 8.486 | 21.066 | 90.00 | 124.73 | 90.00 | -1617.061 eV | 1.86% | 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.