BingqingCheng / Mapping-the-space-of-materials-and-moleculesLinks
☆10Updated 4 years ago
Alternatives and similar repositories for Mapping-the-space-of-materials-and-molecules
Users that are interested in Mapping-the-space-of-materials-and-molecules are comparing it to the libraries listed below
Sorting:
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 10 months ago
- ☆26Updated 9 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 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
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- A software for automating materials science computations☆31Updated 2 months ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 3 months ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated last month
- ☆26Updated 2 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 4 months ago
- ☆17Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 2 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆28Updated this week
- A program to automatically generate volcano plots for catalysis.☆15Updated 8 months ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 10 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated 11 months ago
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated 11 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- ☆33Updated 5 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated this week