Automatically differentiable atomistic potentials for molecular simulations
☆56Jul 3, 2018Updated 7 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
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Simulated Full Amplitude Quantum Register (moved to Yao.jl/lib)☆12Dec 7, 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
- 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.
- Differentiable programming on quantum circuits with Flux☆19Feb 12, 2020Updated 6 years ago
- Tensorflow + Molecules = TensorMol☆276Feb 11, 2021Updated 5 years ago
- A package for creating a matrix product state (MPS) from a free fermion (Gaussian) state.☆10Dec 6, 2021Updated 4 years ago
- Imperial Chemistry department's introduction to programming using Python☆10Jun 7, 2025Updated 10 months ago
- Auto differentiation over linear algebras (a Zygote extension)☆35Nov 24, 2025Updated 5 months ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 2 weeks ago
- Volterra Integral Equation Solver☆12Feb 3, 2016Updated 10 years ago
- Python package to heuristically solve optimization problems on quasi-2d lattices using approximate tensor network contractions.☆12Sep 24, 2021Updated 4 years ago
- projected entangled pair of states (PEPS), the quantum version☆25Apr 1, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- A tutorial for Yao.jl☆12Oct 9, 2023Updated 2 years ago
- Initial attempts at a package for defining many body systems in both quantum and statistical physics☆13May 31, 2021Updated 4 years ago
- Convert Yao circuit to OMEinsum (tensor network) contraction.☆14Aug 11, 2024Updated last year
- A Julia code for performing variational Monte Carlo (VMC) simulations of determinantal wave functions☆15Nov 16, 2017Updated 8 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 2 months ago
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 5 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- Deep learning meets molecular dynamics.☆189May 3, 2019Updated 6 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A projector QMC implementation of the transverse field Ising model☆11Oct 6, 2020Updated 5 years ago
- variational quantum circuit simulator in Julia, under GPLv3☆33Feb 15, 2020Updated 6 years ago
- Continuous Matrix Product States in Julia☆30Sep 24, 2025Updated 7 months ago
- Hitchhiker's Guide to Deep Learning for Computational Scientists☆36Nov 26, 2018Updated 7 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- A differentiable parametrization of a group of unitary matrices.☆14May 13, 2021Updated 4 years ago
- Differential Programming and Natural Evolutationary Strategies optimization algorithms for transport Majorana Zero Modes.☆14Nov 27, 2020Updated 5 years ago
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- OpenMM testbed for constant-pH methodologies.☆24Sep 20, 2021Updated 4 years ago
- DFTB+ general package for performing fast atomistic simulations☆422Apr 18, 2026Updated last week
- Nested Sampling code☆36Jun 12, 2025Updated 10 months ago
- Pytorch differentiable molecular dynamics☆186Sep 5, 2022Updated 3 years ago
- A tool for weighted model counting through tensor network contraction☆21Nov 13, 2021Updated 4 years ago
- ☆22Dec 6, 2019Updated 6 years ago
- A quick realization of the quantum circuit of a matrix product state.☆11Aug 23, 2023Updated 2 years ago