LeanLJ computes Lennard-Jones energies and long-range corrections in periodic boundaries using Lean 4, with proofs about the mathematical functions and numerical agreement with NIST SRSW benchmarks.
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Benchmarking Energy Calculations Using Formal Proofs
LeanLJ computes Lennard-Jones energies and long-range corrections in periodic boundaries using Lean 4, with proofs about the mathematical functions and numerical agreement with NIST SRSW benchmarks.