dft-dutoit / XPOTLinks
Cross-platform Optimizer for ML Interatomic Potentials
☆19Updated 2 weeks ago
Alternatives and similar repositories for XPOT
Users that are interested in XPOT are comparing it to the libraries listed below
Sorting:
- ☆25Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆37Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- MACE_Osaka24 models☆17Updated 8 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 10 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- dataset augmentation for atomistic machine learning☆20Updated 2 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆18Updated 2 weeks ago
- ☆28Updated 2 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated this week
- ☆21Updated last year
- materials science related animations☆11Updated 8 months ago
- python workflow toolkit☆43Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- Phonons from ML force fields☆23Updated 2 months ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆63Updated last month
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆25Updated 3 weeks ago
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆24Updated last month
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 2 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- ⚛ download and manipulate atomistic datasets☆47Updated 8 months ago
- Library for Crystal Symmetry in Rust☆55Updated last week