Flow matching for accelerated simulation of atomic transport
☆68Oct 17, 2025Updated 9 months ago
Alternatives and similar repositories for liflow
Users that are interested in liflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- A universal ML model to predict molecular dynamics trajectories with long time steps☆55Jul 5, 2026Updated 2 weeks ago
- Diffusion models for disordered materials☆21Nov 18, 2025Updated 8 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- 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.
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆84Sep 23, 2025Updated 9 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- Lightweight diffusion transformer for crystalline materials discovery☆24Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Claude Code skills, subagents, and slash commands for scientific research (paper writing, figures, document automation, Korean research p…☆29Jul 3, 2026Updated 2 weeks ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Updated this week
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆16Jan 6, 2026Updated 6 months ago
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 8 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 2 months 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.
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆69Apr 26, 2026Updated 2 months ago
- Tensor Atomic Cluster Expansion☆51Jul 14, 2026Updated last week
- Compute neighbor lists for atomistic systems☆83Jul 9, 2026Updated last week
- Datasets for benchmarking machine learning models for predicting Li-ion migration☆36Jun 5, 2025Updated last year
- ☆16Apr 22, 2025Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆50May 28, 2026Updated last month
- More efficient and faster version of pyscal☆31May 1, 2026Updated 2 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.
- A RL framework for Crystal Structure Generation using GRPO☆59May 14, 2026Updated 2 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Torch-native, batchable, atomistic simulations.☆477Jul 7, 2026Updated 2 weeks ago
- Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)☆134Jul 14, 2026Updated last week
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆52Jun 30, 2026Updated 3 weeks ago
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated 3 weeks ago
- A text-guided diffusion model for crystal structure generation☆80May 30, 2025Updated last year
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months ago
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆26Jun 2, 2026Updated last month
- 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.
- DFT dataset and machine learning models for high entropy alloys☆30Apr 19, 2024Updated 2 years ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆240Updated this week
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 9 months ago
- Training Neural Network potentials through customizable routines in JAX.☆73Jun 30, 2026Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆97Jul 13, 2026Updated last week
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆25May 9, 2024Updated 2 years ago