☆67Dec 9, 2024Updated last year
Alternatives and similar repositories for REANN
Users that are interested in REANN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Nov 29, 2021Updated 4 years ago
- Generating Deep Potential with Python☆76Aug 12, 2026Updated 3 weeks ago
- add the influence of external field to REANN model☆30Sep 20, 2024Updated last year
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆32Feb 14, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Aug 13, 2026Updated 2 weeks ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Jun 19, 2026Updated 2 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆49Aug 12, 2026Updated 3 weeks ago
- MCMC-based algorithm for sampling surface reconstructions☆45Mar 1, 2026Updated 6 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆70Aug 26, 2026Updated last week
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 2 months ago
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated last year
- MLP training for molecular systems☆61Aug 25, 2026Updated last week
- 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 unified framework for machine learning collective variables for enhanced sampling simulations☆145Jul 25, 2026Updated last month
- SchNetPack - Deep Neural Networks for Atomistic Systems☆937Aug 25, 2026Updated last week
- ☆30Jul 15, 2025Updated last year
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- 2nd generation of the Deep Potential GENerator☆43Updated this week
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆41Jul 15, 2026Updated last month
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 11 months 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 general purpose library to study vibrational problems using diffusion monte carlo☆17May 21, 2026Updated 3 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆88May 6, 2022Updated 4 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- A Python library for building atomic neural networks☆130Aug 24, 2026Updated last week
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆957Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆474Apr 18, 2026Updated 4 months ago
- n2p2 - A Neural Network Potential Package☆245Mar 17, 2025Updated last year
- python code for Multi-Coordinate Driving (MCD) method☆16Jul 16, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- ☆20Nov 19, 2024Updated last year
- Automated reaction pathway search for gas-phase molecules☆62Updated this week
- Deep Potential Evolution Accelerator☆37Jul 7, 2026Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- ☆31Aug 14, 2022Updated 4 years ago