Machine-learning-driven VASP interface using MACE potentials
☆51Jul 10, 2026Updated 3 weeks ago
Alternatives and similar repositories for vasp-mace
Users that are interested in vasp-mace are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated last month
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated 2 weeks ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 months 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.
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jul 27, 2026Updated last week
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆15Updated this week
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆21Jun 10, 2026Updated last month
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- Generator of polynomial machine learning potentials☆22Jul 13, 2026Updated 3 weeks ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆101Updated this week
- ☆17Jul 23, 2026Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated last month
- 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.
- Interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT mcsqs☆21Updated this week
- Intelligent Scientific Agent for Materials Design☆24Jun 29, 2026Updated last month
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Lightweight diffusion transformer for crystalline materials discovery☆25Jul 26, 2026Updated last week
- A tool for finding optimized SQS structures tool written in C++☆74Jul 27, 2026Updated last week
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆15Jul 28, 2026Updated last week
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Updated this week
- Generate symmetrized force constants☆29Jul 28, 2026Updated last week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Tensor Atomic Cluster Expansion☆53Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 6 months ago
- Defect structure-searching employing chemically-guided bond distortions☆127Jul 17, 2026Updated 2 weeks ago
- ☆15Feb 19, 2025Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆69Apr 26, 2026Updated 3 months ago
- Universal machine-learning models for advanced atomistic simulations☆228Updated this week
- Code for Graph Neural Networks for computational materials science☆24Mar 6, 2026Updated 4 months ago
- Input files for ASE-MC manuscript☆33Updated this week
- 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.
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆124Jul 28, 2026Updated last week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- ☆17Apr 22, 2025Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- ☆18Feb 26, 2026Updated 5 months ago
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆24Apr 14, 2026Updated 3 months ago