Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-free Inference ob Ab-Initio Potential Energy Surface Networks" (ICLR 2023)
☆32Jun 14, 2024Updated 2 years ago
Alternatives and similar repositories for pesnet
Users that are interested in pesnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆67Apr 18, 2025Updated last year
- Calculate observables from neural network-based VMC (NN-VMC).☆19Apr 16, 2025Updated last year
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆44Jun 17, 2022Updated 4 years ago
- Deep learning quantum Monte Carlo for electrons in real space☆418Jun 18, 2026Updated 3 weeks ago
- Pytorch implementation of KFAC - this is a port of https://github.com/tensorflow/kfac/☆32Jun 6, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python library for real space quantum Monte Carlo☆101Jun 2, 2026Updated last month
- JAX accelerated Quantum Monte Carlo☆115Updated this week
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- A library combining solid quantum Monte Carlo and neural network.☆53Dec 10, 2024Updated last year
- Implementation of Forward Laplacian algorithm in JAX☆100Jun 23, 2026Updated 2 weeks ago
- An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.☆16Sep 13, 2023Updated 2 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Oct 9, 2023Updated 2 years ago
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A Julia code for performing variational Monte Carlo (VMC) simulations of determinantal wave functions☆15Nov 16, 2017Updated 8 years ago
- Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network☆44Jun 23, 2022Updated 4 years ago
- QCHS2022 Summer School Tutorial for Yao and Bloqade☆14Jan 13, 2023Updated 3 years ago
- variational free-energy of dense hydrogen☆14Sep 25, 2023Updated 2 years ago
- Implementation of various equivariant models in JAX☆19Apr 12, 2024Updated 2 years ago
- Finite-temperature variational Monte Carlo calculation of uniform electron gas using neural canonical transformation.☆16Jun 17, 2023Updated 3 years ago
- Hamiltonian Dynamics with Non-Newtonian Momentum for Rapid Sampling☆36Nov 5, 2021Updated 4 years ago
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 2 years ago
- ☆43Nov 20, 2025Updated 7 months ago
- 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.
- Simple demo of logic used in https://arxiv.org/abs/1712.05304 [outdated]☆22Jun 26, 2018Updated 8 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Testing using AI and ML techniques to solve quantum systems☆16Aug 22, 2022Updated 3 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 7 years ago
- Flexible, general-purpose VMC framework, built on JAX.☆32Jun 13, 2026Updated 3 weeks ago
- Ab-initio simulation of interacting fermions with equivariant normalizing flow.☆34Oct 23, 2022Updated 3 years ago
- ☆12Aug 19, 2022Updated 3 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years ago
- Tutorials for the paper: "Neural network in quantum many-body physics: a hands-on tutorial"☆53Feb 7, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Bottom-up Open-source Coarse-graining Software☆23Jun 12, 2026Updated 3 weeks ago
- Pretrained model for molecular wavefunctions☆61Apr 21, 2026Updated 2 months ago
- Molecular mechanics systems and simulation data☆21Jun 3, 2024Updated 2 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 5 years ago
- ☆12Jan 21, 2025Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆75Aug 26, 2023Updated 2 years ago