sparks-baird / mp-time-splitLinks
Use time-splits for Materials Project entries for generative modeling benchmarking.
☆12Updated 2 years ago
Alternatives and similar repositories for mp-time-split
Users that are interested in mp-time-split are comparing it to the libraries listed below
Sorting:
- This repository contains the official PyTorch implementation of MatRIS.☆16Updated last month
- 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
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- A fully featured ASE calculator for xTB☆22Updated last year
- A RL framework for Crystal Structure Generation using GRPO☆36Updated last week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆25Updated 2 months ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- Tools for machine learnt interatomic potentials☆41Updated 2 weeks ago
- ☆34Updated last week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- MACE_Osaka24 models☆24Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- DFT dataset and machine learning models for high entropy alloys☆22Updated 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
- ☆25Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Basic sanity checks for MOFs.☆34Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 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
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆14Updated 10 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 months ago