HPC-AI-Team / MatRISLinks
This repository contains the official PyTorch implementation of MatRIS.
☆16Updated last month
Alternatives and similar repositories for MatRIS
Users that are interested in MatRIS are comparing it to the libraries listed below
Sorting:
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- A fully featured ASE calculator for xTB☆22Updated last year
- Python interface for the zeo++ package☆15Updated 4 months ago
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated last month
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆14Updated 10 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Tools for machine learnt interatomic potentials☆41Updated last week
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated this week
- ☆25Updated 2 years ago
- zeo++ fork of the LSMO☆21Updated 3 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Alchemical machine learning interatomic potentials☆32Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated 2 months ago
- Depiction of Potential Energy Surfaces☆18Updated 2 months ago
- Licensed under Academic Non-Commercial Share-Alike License☆17Updated 3 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 8 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year