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 | C2/c (15) | 23.536 | 10.252 | 10.361 | 90.00 | 97.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.324 | 9.926 | 10.363 | 90.00 | 101.66 | 90.00 | -1609.023 eV | 1.09% | Download CIF |
| MACE-OFF | C2/c (15) | 22.860 | 10.078 | 10.204 | 90.00 | 97.10 | 90.00 | -195121.212 kJ/mol | 1.03% | Download CIF |
| UMA Best | C2/c (15) | 23.544 | 10.255 | 10.363 | 90.00 | 97.27 | 90.00 | -1602.915 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.955 | 10.346 | 12.664 | 100.64 | 113.14 | 90.00 | -804.508 eV | 15.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.077 | 10.127 | 12.570 | 98.01 | 113.63 | 90.00 | -97560.612 kJ/mol | 15.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.262 | 10.283 | 12.739 | 97.41 | 113.75 | 90.00 | -801.474 eV | 15.49% | 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.