uiocompcat / tmQMgLinks
Repository for the tmQMg dataset files and analysis scripts.
☆14Updated last week
Alternatives and similar repositories for tmQMg
Users that are interested in tmQMg are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆54Updated last week
- MACE-OFF23 models☆53Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆43Updated last month
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Updated 4 months ago
- Repository for the tmQMg-L dataset files.☆13Updated 8 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆21Updated 4 months ago
- tmQM dataset files☆57Updated 7 months ago
- ☆62Updated last week
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- ☆48Updated 3 years ago
- ☆17Updated last year
- Algorithms to analyze and predict molecular structures☆21Updated 4 months ago
- QM-based enzyme model generation and validation.☆15Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- A lightweight script to make vector images of molecules☆14Updated 3 weeks ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- ☆34Updated 3 months ago
- Automated calculation of cavity in molecular cages☆23Updated 8 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 6 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Updated 10 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- A package for all physics based/related models☆53Updated last year
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆23Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆44Updated last year