PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integrated with ATAT and CALPHAD modeling. Includes tools for structure relaxation, molecular dynamics, and TDB generation.
☆67Apr 26, 2026Updated last month
Alternatives and similar repositories for PhaseForge
Users that are interested in PhaseForge are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆42Feb 10, 2026Updated 4 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆25May 26, 2026Updated 2 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated 2 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 4 months ago
- Library for Crystal Symmetry in Rust☆75Updated this week
- 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.
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jun 1, 2026Updated last week
- Band structure unfolding made easy!☆67Apr 28, 2026Updated last month
- A python library for calculating materials properties from the PES☆143Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆60Apr 1, 2026Updated 2 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Jun 5, 2026Updated last week
- A RL framework for Crystal Structure Generation using GRPO☆45May 14, 2026Updated last month
- ☆51May 21, 2026Updated 3 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- Torch-native, batchable, atomistic simulations.☆467Jun 6, 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.
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated last month
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆31Jan 30, 2025Updated last year
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆127Feb 4, 2025Updated last year
- Generate symmetrized force constants☆28Updated this week
- ☆131Aug 11, 2025Updated 10 months ago
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 6 months ago
- Compute neighbor lists for atomistic systems☆80Jun 2, 2026Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- 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.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆101Updated this week
- ☆111Jun 5, 2026Updated last week
- ☆75May 4, 2023Updated 3 years ago
- ☆22May 7, 2025Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 7 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆30Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated 9 months ago
- Grand canonical optimization of grain boundary phases.☆33Apr 12, 2026Updated 2 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.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆104Jan 28, 2026Updated 4 months ago
- Code for automated fitting of machine learned interatomic potentials.☆151Jun 1, 2026Updated last week
- ORB forcefield models from Orbital Materials☆596Updated this week
- ☆17Jun 24, 2024Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 3 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆151Jun 7, 2026Updated last week
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆27Sep 1, 2022Updated 3 years ago