Electron-passing neural networks for charge partitioning in quantum chemistry
☆10Dec 21, 2022Updated 3 years ago
Alternatives and similar repositories for epnn
Users that are interested in epnn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆18Feb 21, 2024Updated 2 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆43Updated this week
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 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.
- Code for training PhysNet models☆117Oct 16, 2022Updated 3 years ago
- Scripts to generate and analyze afdb clusters☆11Sep 15, 2023Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- 🍄 A modern IRC client built on the latest technologies of the web☆11Jul 16, 2016Updated 10 years ago
- Some baselines for PCIC2021 Track 2: Causal Inference and Recommendation☆17May 29, 2023Updated 3 years ago
- A Python library for building atomic neural networks☆129Jun 29, 2026Updated last month
- ☆26Apr 3, 2024Updated 2 years ago
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- The code for NeurIPS 2023 paper DSR☆14Oct 8, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆12Nov 15, 2020Updated 5 years ago
- 2nd generation of the Deep Potential GENerator☆43Updated this week
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Jul 31, 2026Updated last week
- Cleaned up version of https://github.com/d4rkm4tter87/tsumego-hero-app☆17Updated this week
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 5 years ago
- 基于python的PLUMED的可视化界面开发☆14Jan 8, 2025Updated last year
- ☆12Sep 9, 2020Updated 5 years ago
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 11 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆20Jul 11, 2026Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆40Jul 15, 2026Updated 3 weeks ago
- Set of utilities for using Quantum-Espresso with ASE and ipython notebooks.☆12Jul 31, 2017Updated 9 years ago
- 슬기로운 통계생활 Gang 멤버 list☆24May 6, 2024Updated 2 years ago
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- Collection of code and data related to the CHAMPS kaggle competition☆11Apr 6, 2022Updated 4 years ago
- my dotfiles!☆15Updated this week
- ☆14Sep 10, 2024Updated 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.
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated 2 years ago
- Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations☆10Mar 5, 2024Updated 2 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Nov 7, 2023Updated 2 years ago
- Examples for the freud library.☆15Updated this week
- ☆11Apr 17, 2023Updated 3 years ago
- eMetabolomics project: Mass Annotation based on in silico Generated Metabolites☆17Oct 30, 2022Updated 3 years ago
- Demo plugin for PyMOL with PyQt☆12Jun 14, 2019Updated 7 years ago