☆10Mar 31, 2023Updated 3 years ago
Alternatives and similar repositories for thermodynamic-consistency
Users that are interested in thermodynamic-consistency are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 5 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Apr 3, 2025Updated last year
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆95Jan 27, 2025Updated last year
- chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations☆11Jan 15, 2026Updated 9 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Builder for molecular systems☆17Feb 3, 2026Updated 9 months ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 6 years ago
- Force aggregation code aimed at coarse-grained molecular dynamics☆10Feb 25, 2026Updated 8 months ago
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- Deprecated package (use instead Modia.jl)☆11Mar 1, 2022Updated 4 years ago
- Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia☆12Jan 14, 2022Updated 4 years ago
- ☆40Jan 31, 2022Updated 4 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆14Feb 11, 2025Updated last year
- jax/flax training infrastructure☆16Updated this week
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 5 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- ☆19Oct 3, 2021Updated 5 years ago
- ☆14Feb 4, 2025Updated last year
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆16Oct 25, 2022Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆16Nov 30, 2017Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- 🎉 Simple restricted Hartree-Fock code in Python☆37Dec 3, 2018Updated 7 years ago
- ☆13May 28, 2026Updated 5 months ago
- Web-tool for calculating and visualizing hydrophobic protrusions☆11Feb 22, 2022Updated 4 years ago
- SMARTS: 'regular expressions' for chemical structures☆24Jun 21, 2018Updated 8 years ago
- Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…☆18Sep 10, 2017Updated 9 years ago
- Integrated Genome Modeling (IGM): multi-modal data-driven simulator of genome structures☆12Updated this week
- ☆15Feb 17, 2025Updated last year
- Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems☆17Jun 27, 2017Updated 9 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.☆21Jun 12, 2024Updated 2 years ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆24Oct 26, 2026Updated last week
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Oct 9, 2023Updated 3 years ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆25Oct 29, 2026Updated last week
- Jorge's toxic hobby: a fragmented quanutm chemistry framework/program☆18Updated this week
- A data specification for harmonizing One Health AMR pathogen genomics contextual data. The specification provides standardized (ontology-…☆11Jun 15, 2026Updated 4 months ago