Automatically differentiable atomistic potentials for molecular simulations
☆56Jul 3, 2018Updated 8 years ago
Alternatives and similar repositories for differentiable-atomistic-potentials
Users that are interested in differentiable-atomistic-potentials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quantum GAN algorithm based on MPS, realized by Julia.☆11Apr 5, 2019Updated 7 years ago
- Dump a quantum circuit in Yao to a tensor network graphical model☆11Dec 11, 2020Updated 5 years ago
- A package for creating a matrix product state (MPS) from a free fermion (Gaussian) state.☆10Dec 6, 2021Updated 4 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Python package to heuristically solve optimization problems on quasi-2d lattices using approximate tensor network contractions.☆12Sep 24, 2021Updated 5 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Tensorflow + Molecules = TensorMol☆276Feb 11, 2021Updated 5 years ago
- Initial attempts at a package for defining many body systems in both quantum and statistical physics☆13May 31, 2021Updated 5 years ago
- Differential Programming and Natural Evolutationary Strategies optimization algorithms for transport Majorana Zero Modes.☆14Nov 27, 2020Updated 5 years ago
- Differentiable programming on quantum circuits with Flux☆19Feb 12, 2020Updated 6 years ago
- A projector QMC implementation of the transverse field Ising model☆11Oct 6, 2020Updated 6 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Graph data structure for fast elimination☆12Oct 4, 2024Updated 2 years ago
- Simulated Full Amplitude Quantum Register (moved to Yao.jl/lib)☆12Dec 7, 2021Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Julia code for performing variational Monte Carlo (VMC) simulations of determinantal wave functions☆15Nov 16, 2017Updated 8 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- A Typst package for rendering periodic tables of elements☆14Jan 29, 2026Updated 9 months ago
- This repository contains lectures on Many-body physics and Machine Learning☆13Jun 5, 2021Updated 5 years ago
- Atomic interaction potentials based on artificial neural networks☆129Oct 11, 2026Updated 2 weeks ago
- Imperial Chemistry department's introduction to programming using Python☆11Jun 7, 2025Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 11 months ago
- Official implementation of spectrum bifurcation renormalization group(SBRG), which is suitable for quantum simulation on strong disordere…☆11Feb 23, 2021Updated 5 years ago
- ANI-1 neural net potential with python interface (ASE)☆231Mar 11, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Auto differentiation over linear algebras (a Zygote extension)☆35Nov 24, 2025Updated 11 months ago
- Hitchhiker's Guide to Deep Learning for Computational Scientists☆36Nov 26, 2018Updated 7 years ago
- projected entangled pair of states (PEPS), the quantum version☆24Apr 1, 2025Updated last year
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 8 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated 5 months ago
- A tutorial for Yao.jl☆11Oct 9, 2023Updated 3 years ago
- Code for paper https://arxiv.org/abs/2306.07961☆53Oct 1, 2026Updated 3 weeks ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- Volterra Integral Equation Solver☆12Feb 3, 2016Updated 10 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Hierarchical variational models for physics.☆18May 19, 2020Updated 6 years ago
- Pytorch differentiable molecular dynamics☆188Sep 5, 2022Updated 4 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 8 years ago
- Software Suite for Advanced General Ensemble Simulations☆94Feb 24, 2023Updated 3 years ago
- Convert Yao circuit to OMEinsum (tensor network) contraction.☆15Aug 11, 2024Updated 2 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 8 months ago
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 6 years ago