A lightweight ab initio molecular dynamics simulation program
☆48Apr 5, 2024Updated 2 years ago
Alternatives and similar repositories for LightAIMD
Users that are interested in LightAIMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated last month
- An engine for electrostatic ML embedding for multiscale modelling.☆27Mar 24, 2026Updated last month
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Sep 19, 2022Updated 3 years ago
- DeePMD-kit plugin for various graph neural network models☆54Apr 24, 2026Updated last week
- 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.
- ☆17Jun 3, 2024Updated last year
- 2nd generation of the Deep Potential GENerator☆40Apr 13, 2026Updated 2 weeks ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- ☆10Updated this week
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- atomes: codeblocks dev files☆15Updated this week
- 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.
- byteff source code☆82Feb 26, 2025Updated last year
- Two-temperature model (TTM) parameters (G, Ce, K) calculated with XTANT-3☆14Nov 30, 2025Updated 5 months ago
- Equivariant machine learning interatomic potentials in JAX.☆99Updated this week
- Python wrappers for the Alloy Theoretic Automated Toolkit☆13Mar 19, 2013Updated 13 years ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 5 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- AI-powered ab initio biomolecular dynamics simulation☆574Feb 18, 2025Updated last year
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- 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.
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 10 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated this week
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆14Apr 21, 2026Updated last week
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆18May 31, 2022Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆22Updated this week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆141Apr 15, 2026Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆87May 6, 2022Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- e3nn tutorial for Materials Research Society Fall Meeting 2021☆14Nov 29, 2021Updated 4 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203Apr 17, 2026Updated 2 weeks ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated last month
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆47Jun 27, 2023Updated 2 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆31Aug 20, 2025Updated 8 months ago