Tensorflow + Molecules = TensorMol
☆277Feb 11, 2021Updated 5 years ago
Alternatives and similar repositories for TensorMol
Users that are interested in TensorMol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ANI-1 neural net potential with python interface (ASE)☆229Mar 11, 2024Updated 2 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆546May 14, 2026Updated last week
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆103Aug 8, 2022Updated 3 years ago
- A Python library for building atomic neural networks☆126Mar 26, 2026Updated 2 months ago
- Notebook-integrated tools for molecular simulation and visualization☆174Apr 2, 2018Updated 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.
- SchNetPack - Deep Neural Networks for Atomistic Systems☆921May 12, 2026Updated 2 weeks ago
- Automatically differentiable atomistic potentials for molecular simulations☆56Jul 3, 2018Updated 7 years ago
- Molecular structure optimizer☆130May 19, 2026Updated last week
- The chemistry library you were waiting for☆221Jun 8, 2023Updated 2 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆466Apr 18, 2026Updated last month
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- Deep Tensor Neural Network☆78Jul 11, 2017Updated 8 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆393May 12, 2026Updated 2 weeks 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 Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆101Jul 24, 2021Updated 4 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 8 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆699Apr 20, 2023Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Jupyter widget to interactively view molecular structures and trajectories☆922Feb 2, 2026Updated 3 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 4 years ago
- n2p2 - A Neural Network Potential Package☆244Mar 17, 2025Updated last year
- ML4Chem: Machine Learning for Chemistry and Materials☆102Dec 9, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- QML: Quantum Machine Learning☆209Dec 8, 2024Updated last year
- COMP6 Benchmark dataset for ML potentials☆40Jul 9, 2018Updated 7 years ago
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- Code for training PhysNet models☆116Oct 16, 2022Updated 3 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆76Jan 19, 2026Updated 4 months ago
- HTMD: Programming Environment for Molecular Discovery☆274Updated this week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,933May 20, 2026Updated last week
- DFTB+ general package for performing fast atomistic simulations☆428Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆324Jan 7, 2026Updated 4 months 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.
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆744Nov 26, 2023Updated 2 years ago
- OpenMM plugin to define forces with neural networks☆31Jan 9, 2020Updated 6 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 3 months ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,173Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆271Apr 16, 2026Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆301Feb 12, 2026Updated 3 months ago