mir-group / CiderPressLinks
A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
☆18Updated last month
Alternatives and similar repositories for CiderPress
Users that are interested in CiderPress are comparing it to the libraries listed below
Sorting:
- Alchemical machine learning interatomic potentials☆33Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆30Updated last year
- Tools for machine learnt interatomic potentials☆43Updated last week
- ☆42Updated 2 weeks ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Phonons from ML force fields☆23Updated 7 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆27Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆49Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- Library for Crystal Symmetry in Rust☆69Updated this week
- ☆31Updated 7 months ago
- More efficient and faster version of pyscal☆28Updated 2 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆89Updated 2 weeks ago
- Tracking citations of atomistic simulation engines☆27Updated last week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆54Updated this week
- Tutorial files to work with ML for the charge density in molecules and solids☆12Updated 2 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 10 months ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- dataset augmentation for atomistic machine learning☆23Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆49Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆60Updated 3 months ago