Liquid Electrolytes for Li Batteries Molecular Dynamics Lab (LELiB-MDLab) is a Python-based command-line workflow for building, simulating, and analyzing liquid electrolytes for Li-ion batteries. The toolkit focuses on LiPF₆ salt dissolved in organic carbonate and ether solvents (EC, DMC, PC, DEC, DME, EMC), parameterized using the TraPPE force field.
- Dr. Henry Andres Cortes, BCAM - Basque Center for Applied Mathematics, Spain
- Dr. Mauricio Rincon Bonilla, BCAM - Basque Center for Applied Mathematics, Spain
- Prof. Elena Akhmatskaya, BCAM - Basque Center for Applied Mathematics, Spain