The Open Free Energy toolkit
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May 21, 2026 - Python
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free-energy
Here are 40 public repositories matching this topic...
the simple alchemistry library
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Jan 23, 2026 - Python
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
python molecular-dynamics openmm molecular-dynamics-simulation drug-discovery free-energy free-energy-perturbation alchemical-free-energy-calculations mskcc alchemical
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Jul 6, 2023 - Python
NGC-Learn: Computational Neuroscience and NeuroAI in Python
python machine-learning neuroscience computational-neuroscience neural-networks cognitive-science spiking-neural-networks free-energy learning-algorithms hebbian-learning credit-assignment jax spiking-networks predictive-coding biological-neural-networks local-learning brain-inspired-computing spike-timing-dependent-plasticity predictive-processing neuroai
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May 21, 2026 - Python
A Python library and command line interface for automated free energy calculations
molecular-dynamics lammps free-energy free-energy-calculations interatomic-potentials thermodynamic-calculations
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May 20, 2026 - Python
IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook
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Feb 14, 2019 - Python
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
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May 18, 2026 - Python
Unified Free Energy Dynamics (UFED) simulations with OpenMM
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Aug 20, 2025 - Python
Absolute solvation free energy calculations with OpenFF and OpenMM
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Dec 1, 2024 - Python
Calculation of water/solvent partition coefficients with Gromacs.
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Oct 14, 2024 - Python
Implementation of approximate free-energy minimization in PyTorch
deep-learning transformers pytorch artificial-intelligence neural-networks boltzmann-machines free-energy attention-mechanism statistical-physics ising-spin-models partition-functions steepest-descent saddle-point hopfield-networks spin-models
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Oct 16, 2021 - Python
ManifoldEM Python suite
machine-learning kernel-methods cryo-em free-energy embedding manifold-learning spectral-methods biomolecule quantitative-biology manifoldem
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Nov 22, 2024 - Python
Alchemical Free Energy Calculations with Grand Canonical Ensemble
python simulation monte-carlo molecular-dynamics openmm alchemy free-energy ion-channel free-energy-perturbation gcmc fep
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May 2, 2026 - Python
[NeurIPS 2021] World modelling and action learning using a contrastive formulation of the active inference framework, for reaching visual goal states
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Jan 22, 2024 - Python
Programs for Information Topology Data Analysis
data-structure entropy information-theory statistical-learning statistical-mechanics data-analysis pattern-recognition complex-networks complex-systems free-energy mutual-information synergynetwork information-topology information-landscapes
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Oct 11, 2020 - Python
Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
tutorial physics-simulation friction free-energy biomolecular-simulation nonequilibrium-physics nonequilibrium-thermodynamics
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Jul 15, 2024 - Python
A package for molecular dynamics analysis and parallel tempering in GROMACS
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May 25, 2021 - Python
the simple alchemistry test set
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Nov 20, 2025 - Python
A friendly Python library for multistate analysis with MICS and MBAR
statistics monte-carlo molecular-dynamics free-energy mixture-model multistate-bennett-acceptance-ratio
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Feb 3, 2019 - Python
Path of least action analysis on energy landscapes
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Aug 3, 2023 - Python
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